2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid

C27H29N2O9S3+ — CID 90718606

About 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid

2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 90718606) has the molecular formula C27H29N2O9S3+ and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

• Compound Name: 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
• PubChem CID: 90718606
• Molecular Formula: C27H29N2O9S3+
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.10
• IUPAC Name: 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid
• SMILES: CC1(C)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc3c(SOOO)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C27H28N2O9S3/c1-27(2)25(11-6-7-14-28-19-9-4-3-5-10-19)29(15-8-16-40(31,32)33)23-13-12-21-22(26(23)27)17-20(41(34,35)36)18-24(21)39-38-37-30/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H3,30,31,32,33,34,35,36)/p+1
• InChIKey: ABBMIAJXLUWNGV-UHFFFAOYSA-O
• XLogP: 5.35
• TPSA: 162.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid?

The IUPAC name of 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid (CID 90718606) is 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid.

What is the SMILES notation for 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid?

The canonical SMILES for 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid is CC1(C)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc3c(SOOO)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid?

The InChIKey is ABBMIAJXLUWNGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O9S3/c1-27(2)25(11-6-7-14-28-19-9-4-3-5-10-19)29(15-8-16-40(31,32)33)23-13-12-21-22(26(23)27)17-20(41(34,35)36)18-24(21)39-38-37-30/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H3,30,31,32,33,34,35,36)/p+1.

What are the key properties of 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid?

2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 621.74 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinobuta-1,3-dienyl)-1,1-dimethyl-3-(3-sulfopropyl)-6-(trioxidanylsulfanyl)benzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 90718606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).