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Reference substances

Reference substances

Currently viewing:
IUPAC name:
2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxo-5-pyrimidyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1)

Inventory

EC number:
259-470-2
EC name:
2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxo-5-pyrimidyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1)
CAS number:
55067-15-7
CAS number:
55067-15-7
Synonyms
Names:
Identifier:
EC name
2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxo-5-pyrimidyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1)
Identifier:
IUPAC name
2-[4-[[2-(cyanoimino)hexahydro-4,6-dioxo-5-pyrimidyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1)
Identifier:
IUPAC name
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 2-{4-[(E)-2-[2-(cyanoimino)-4,6-dioxo-1,3-diazinan-5-yl]diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonic acid
Identifier:
other: InChl
=1S/C19H13N7O5S2.C6H15NO3/c1-9-2-7-12-14(15(9)33(29,30)31)32-18(22-12)10-3-5-11(6-4-10)25-26-13-16(27)23-19(21-8-20)24-17(13)28;8-4-1-7(2-5-9)3-6-10/h2-7,13H,1H3,(H,29,30,31)(H2,21,23,24,27,28);8-10H,1-6H2/b26-25+; AuxInfo=1/1/N:43,18,27,29,26,24,19,39,17,28,25,14,35,15,16,36,37,13,34,40,38,11,32,33,31,30,42,41,21,22,23,12,20;2,5,8,1,4,7,10,3,6,9/E:(3,4)(5,6)(16,17)(23,24)(27,28)(29,30,31);(1,2,3)(4,5,6)(8,9,10)/CRV:33.6;/rA:43CCOCCOCCONNSCCCCCCCSOOOCCCCCCNNNNCCCCNCNOOC/rB:s1;s1;;s4;s4;;s7;s7;s2s5s8;;;d-11s12;s11;s12s14;d+15;s16;d-17;d+14s18;s16;d20;s20;d20;;s24;d-25;s26;s13d+27;d-24s28;;s25d+30;;;s32s33;s30;s32s35;s33s35;d-34;s38;t39;d37;d36;s17;/rC:1.3117,-2.4214,0;2.6232,-3.1278,0;1.3117,-.8071,0;5.3474,-4.7421,0;4.0357,-5.4482,0;6.659,-5.4482,0;1.3117,-7.0625,0;1.3117,-5.549,0;0,-7.8697,0;2.6232,-4.7421,0;15.235,-2.825,0;15.235,-5.2465,0;16.1429,-4.0357,0;13.8225,-3.2286,0;13.8225,-4.8429,0;12.41,-5.549,0;11.0983,-4.8429,0;11.0983,-3.2286,0;12.41,-2.5224,0;12.41,-7.1635,0;10.6947,-7.1635,0;12.41,-8.6768,0;13.9233,-7.1635,0;20.0779,-5.3474,0;20.784,-4.0357,0;20.0779,-2.724,0;18.5644,-2.724,0;17.7572,-4.0357,0;18.5644,-5.3474,0;23.2055,-2.724,0;22.3983,-4.0357,0;27.1402,-1.4125,0;27.0394,-4.1365,0;27.9475,-2.724,0;24.719,-2.724,0;25.5261,-1.4125,0;25.5261,-4.0357,0;29.4609,-2.825,0;30.268,-1.4125,0;29.4609,-.1008,0;24.719,-5.4482,0;24.8198,0,0;9.7867,-5.65,0;
Identifier:
other: Molecular formula
C19H13N7O5S2.C6H15NO3
Identifier:
other: Molecular formula
C25H28N8O8S2
Identifier:
other: internal name
Jaune Cellusol J
Identifier:
other: SMILES notation
OCCN(CCO)CCO.Cc1ccc2nc(sc2c1S(O)(=O)=O)-c1ccc(cc1)\N=N\C1C(=O)NC(NC1=O)=NC#N
2-(4-{[2-(cyanoamino)-4,6-dioxo-1,4,5,6-tetrahydro-5-pyrimidinyl]diazenyl}phenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid, compound with 2,2',2''-nitrilotris[ethanol] (1:1)

Molecular and structural information

Molecular formula:
C19 H13 N7 O5 S2 . C6 H15 N O3
Molecular weight:
632.671
SMILES notation:
Cc1ccc2c(c1S(=O)(=O)O)sc(n2)c3ccc(cc3)/N=N/C4C(=O)NC(=NC4=O)NC#N.C(CO)N(CCO)CCO
InChl:
InChI=1S/C19H13N7O5S2.C6H15NO3/c1-9-2-7-12-14(15(9)33(29,30)31)32-18(22-12)10-3-5-11(6-4-10)25-26-13-16(27)23-19(21-8-20)24-17(13)28;8-4-1-7(2-5-9)3-6-10/h2-7,13H,1H3,(H,29,30,31)(H2,21,23,24,27,28);8-10H,1-6H2/b26-25+;
Structural formula:
Chemical structure

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