6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid

C32H35N2O5S+ — CID 89016821

About 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid

6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 89016821) has the molecular formula C32H35N2O5S+ and a molecular weight of 559.71 g/mol. Its IUPAC name is 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
• PubChem CID: 89016821
• Molecular Formula: C32H35N2O5S+
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.23
• IUPAC Name: 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
• SMILES: C[C@]1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](Cc2ccccc2)c2ccc(SOOO)cc21
• InChI: InChI=1S/C32H34N2O5S/c1-32(21-11-4-9-18-31(35)36)28-23-27(40-39-38-37)19-20-29(28)34(24-25-13-5-2-6-14-25)30(32)17-10-12-22-33-26-15-7-3-8-16-26/h2-3,5-8,10,12-17,19-20,22-23H,4,9,11,18,21,24H2,1H3,(H2,35,36,37)/p+1/t32-/m1/s1
• InChIKey: YMLIWEDPNDBBBP-JGCGQSQUSA-O
• XLogP: 7.89
• TPSA: 91.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid (CID 89016821) is 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid is C[C@]1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](Cc2ccccc2)c2ccc(SOOO)cc21.

What is the InChIKey of 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?

The InChIKey is YMLIWEDPNDBBBP-JGCGQSQUSA-O. The full InChI is InChI=1S/C32H34N2O5S/c1-32(21-11-4-9-18-31(35)36)28-23-27(40-39-38-37)19-20-29(28)34(24-25-13-5-2-6-14-25)30(32)17-10-12-22-33-26-15-7-3-8-16-26/h2-3,5-8,10,12-17,19-20,22-23H,4,9,11,18,21,24H2,1H3,(H2,35,36,37)/p+1/t32-/m1/s1.

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

6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 559.71 g/mol, XLogP of 7.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1-benzyl-3-methyl-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 89016821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).