1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C38H45N4O6S+ — CID 76712469

About 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 76712469) has the molecular formula C38H45N4O6S+ and a molecular weight of 685.87 g/mol. Its IUPAC name is 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 76712469
• Molecular Formula: C38H45N4O6S+
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.31
• IUPAC Name: 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: COC(=O)c1ccc(C(=CC2=[N+](C)c3ccccc3C2(C)C)C=C2N(CCCCCC(=O)NN)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1
• InChI: InChI=1S/C38H44N4O6S/c1-37(2)29-12-9-10-13-31(29)41(5)33(37)22-27(25-15-17-26(18-16-25)36(44)48-6)23-34-38(3,4)30-24-28(49(45,46)47)19-20-32(30)42(34)21-11-7-8-14-35(43)40-39/h9-10,12-13,15-20,22-24,39H,7-8,11,14,21H2,1-6H3,(H2,44,45,46,47)/p+1
• InChIKey: DHLVVJIPGCFWJL-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 142.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 76712469) is 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is COC(=O)c1ccc(C(=CC2=[N+](C)c3ccccc3C2(C)C)C=C2N(CCCCCC(=O)NN)c3ccc(S(=O)(=O)O)cc3C2(C)C)cc1.

What is the InChIKey of 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is DHLVVJIPGCFWJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N4O6S/c1-37(2)29-12-9-10-13-31(29)41(5)33(37)22-27(25-15-17-26(18-16-25)36(44)48-6)23-34-38(3,4)30-24-28(49(45,46)47)19-20-32(30)42(34)21-11-7-8-14-35(43)40-39/h9-10,12-13,15-20,22-24,39H,7-8,11,14,21H2,1-6H3,(H2,44,45,46,47)/p+1.

What are the key properties of 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 685.87 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-hydrazinyl-6-oxohexyl)-2-[2-(4-methoxycarbonylphenyl)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 76712469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).