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Reference substances

Reference substances

Currently viewing:
IUPAC name:
hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)

Inventory

EC number:
273-468-9
EC name:
Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)
CAS number:
68971-49-3
CAS number:
68971-49-3
Synonyms
Names:
Identifier:
EC name
hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)
Identifier:
EC number
273-468-9
Identifier:
IUPAC name
Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2,2'-Iminodiethanol]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)
Identifier:
IUPAC name
Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)
Identifier:
IUPAC name
hexasodium 2-({4-[bis(2-hydroxyethyl)amino]-6-({4-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl}amino)-1,3,5-triazin-2-yl}amino)benzene-1,4-disulfonate
Identifier:
IUPAC name
sodium (E)-2-(4-(bis(2-hydroxyethyl)amino)-6-(4-(4-(4-(bis(2-hydroxyethyl)amino)-6-(2,5-disulfonatophenylamino)-1,3,5-triazin-2-ylamino)-2-sulfonatostyryl)-3-sulfonatophenylamino)-1,3,5-triazin-2-ylamino)benzene-1,4-disulfonate
Identifier:
Colour Index
OBA 264
Identifier:
other: SMILES notation
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CCO)CCO)NC3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CCO)CCO)NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Identifier:
other: Molecular formula
C40 H44 N12 O22 S6 .6Na
Identifier:
other: Molecular formula
C40H38N12Na6O22S6
Identifier:
other: Molecular formula
C40H38N12O22S6.6Na
Identifier:
other: Molecular formula
C40H44N12O22S6.6Na
Identifier:
other: InChl
InChI=1/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6- 26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59) (H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+;;;;;;
Identifier:
other: SMILES notation
O=S(=O)(O[Na])c6cc(Nc1nc(nc(n1)N(CCO)CCO)Nc5ccc(/C=C/c2ccc(cc2S(=O)(=O)O[Na])Nc4nc(Nc3cc(ccc3S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(n4)N(CCO)CCO)c(c5)S(=O) (=O)O[Na])c(cc6)S(=O)(=O)O[Na]
Identifier:
other: InChl
S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+;;;;;;
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
hexasodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

Molecular and structural information

Molecular formula:
C40 H38 N12 O22 S6 .6Na
(molecular formular in EC inventory is not correct)
Molecular weight:
1 369.1
SMILES notation:
O=S(=O)(O[Na])c6cc(Nc1nc(nc(n1)N(CCO)CCO)Nc5ccc(/C=C/c2ccc(cc2S(=O)(=O)O[Na])Nc4nc(Nc3cc(ccc3S(=O)(=O)O[Na])S(=O)(=O)O[Na])nc(n4)N(CCO)CCO)c(c5)S(=O)(=O)O[Na])c(cc6)S(=O)(=O)O[Na]
InChl:
InChI=1/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+;;;;;;
Structural formula:
Chemical structure

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