4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid

C27H35N2O9S3+ — CID 88553596

About 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid

4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid (PubChem CID 88553596) has the molecular formula C27H35N2O9S3+ and a molecular weight of 627.78 g/mol. Its IUPAC name is 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 88553596
• Molecular Formula: C27H35N2O9S3+
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.15
• IUPAC Name: 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid
• SMILES: CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCCSOOO)c2ccc(SOOO)cc21
• InChI: InChI=1S/C27H34N2O9S3/c1-27(16-6-10-20-41(32,33)34)24-21-23(40-38-36-31)14-15-25(24)29(18-8-9-19-39-37-35-30)26(27)13-5-7-17-28-22-11-3-2-4-12-22/h2-5,7,11-15,17,21H,6,8-10,16,18-20H2,1H3,(H3,30,31,32,33,34)/p+1
• InChIKey: BQQACNBYFLCLOS-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 146.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid (CID 88553596) is 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCCSOOO)c2ccc(SOOO)cc21.

What is the InChIKey of 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is BQQACNBYFLCLOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N2O9S3/c1-27(16-6-10-20-41(32,33)34)24-21-23(40-38-36-31)14-15-25(24)29(18-8-9-19-39-37-35-30)26(27)13-5-7-17-28-22-11-3-2-4-12-22/h2-5,7,11-15,17,21H,6,8-10,16,18-20H2,1H3,(H3,30,31,32,33,34)/p+1.

What are the key properties of 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 627.78 g/mol, XLogP of 6.56, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-5-(trioxidanylsulfanyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 88553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).