3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

C29H37N2O8S2+ — CID 89118528

About 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 89118528) has the molecular formula C29H37N2O8S2+ and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 89118528
• Molecular Formula: C29H37N2O8S2+
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.20
• IUPAC Name: 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: COC(=O)CCCCCC1(C)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOOO)cc21
• InChI: InChI=1S/C29H36N2O8S2/c1-29(18-9-4-7-15-28(32)37-2)25-22-24(40-39-38-33)16-17-26(25)31(20-11-21-41(34,35)36)27(29)14-8-10-19-30-23-12-5-3-6-13-23/h3,5-6,8,10,12-14,16-17,19,22H,4,7,9,11,15,18,20-21H2,1-2H3,(H2,33,34,35,36)/p+1
• InChIKey: JJLFZKBCXRNGEC-UHFFFAOYSA-O
• XLogP: 6.05
• TPSA: 134.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (CID 89118528) is 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is COC(=O)CCCCCC1(C)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOOO)cc21.

What is the InChIKey of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is JJLFZKBCXRNGEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N2O8S2/c1-29(18-9-4-7-15-28(32)37-2)25-22-24(40-39-38-33)16-17-26(25)31(20-11-21-41(34,35)36)27(29)14-8-10-19-30-23-12-5-3-6-13-23/h3,5-6,8,10,12-14,16-17,19,22H,4,7,9,11,15,18,20-21H2,1-2H3,(H2,33,34,35,36)/p+1.

What are the key properties of 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 605.76 g/mol, XLogP of 6.05, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(6-methoxy-6-oxohexyl)-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 89118528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).