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Registration Dossier
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EC number: 258-946-7 | CAS number: 54060-92-3
Reference substances
- IUPAC name:
- 2‐{[2‐(4‐methoxyphenyl)‐2‐methylhydrazin‐1‐ylidene]methyl}‐1,3,3‐trimethyl‐3H‐indol‐1‐ium methyl sulfate
Inventory
- EC number:
- 258-946-7
- EC name:
- 2-[[(4-methoxyphenyl)methylhydrazono]methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate
- CAS number:
- 54060-92-3
- CAS number:
- 54060-92-3
Synonyms
- Names:
- 3H-Indolium, 2-[[(4-methoxyphenyl)methylhydrazono] methyl]-1,3,3-trimethyl-, methyl sulfate
- 3H-Indolium, 2-[[(4-methoxyphenyl)methylhydrazono]methyl]-1,3,3-trimethyl-, methyl sulfate
- Identifier:
- IUPAC name
- (E)-2-((2-(4-methoxyphenyl)-2-methylhydrazono)methyl)-1,3,3-trimethyl-3H-indolium methyl sulfate
- Identifier:
- IUPAC name
- 2-[(1E)-[2-(4-methoxyphenyl)-2-methylhydrazin-1-ylidene]methyl]-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate
- Identifier:
- IUPAC name
- 2-[(4-methoxyphenyl)(methyl)carbonohydrazonoyl]-1,3,3-trimethyl-3H-indolium methyl sulfate
- Identifier:
- other: Molecular formula
- C20H24N3O.CH3O4S
- Identifier:
- other: SMILES notation
- C2=CC=C1[N+](=C(C(C1=C2)(C)C)C=NN(C3=CC=C(C=C3)OC)C)C.[S]([O-])(OC)(=O)=O c12c(C(C)(C)C(\C=N\N(c3ccc(OC)cc3)C)=[N+]1C)cccc2.S(OC)(=O)(=O)[O-]
- Identifier:
- other: InChl
- InChI=1/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
- Identifier:
- other: InChl
- InChI=1S/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
- Identifier:
- other: SMILES notation
- [O-]S(=O)(=O)OC.COc1ccc(cc1)N(C)N=C\C3=[N+](/C)c2ccccc2C3(C)C
Molecular and structural information
- Molecular formula:
- C20H24N3O.CH3O4S
C21H27N3O5S - Molecular weight:
- 433.52
- SMILES notation:
- C2=CC=C1[N+](=C(C(C1=C2)(C)C)C=NN(C3=CC=C(C=C3)OC)C)C.[S]([O-])(OC)(=O)=O
c12c(C(C)(C)C(\C=N\N(c3ccc(OC)cc3)C)=[N+]1C)cccc2.S(OC)(=O)(=O)[O-]
Canonical SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C.COS(=O)(=O)[O-]
Isomeric SMILES: CC1(C2=CC=CC=C2[N+](=C1/C=N/N(C)C3=CC=C(C=C3)OC)C)C.COS(=O)(=O)[O-] - InChl:
- InChI=1S/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey: SPWPAFQLIZTXFN-UHFFFAOYSA-M - Structural formula:
Related substances
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