4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid

C31H31N2O9S2+ — CID 123900661

About 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid

4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid (PubChem CID 123900661) has the molecular formula C31H31N2O9S2+ and a molecular weight of 639.73 g/mol. Its IUPAC name is 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid
• PubChem CID: 123900661
• Molecular Formula: C31H31N2O9S2+
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.15
• IUPAC Name: 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid
• SMILES: CC(=O)N(C=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)c1ccc(C(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C31H30N2O9S2/c1-22(34)32(25-9-4-3-5-10-25)18-7-6-11-29-31(2,24-14-12-23(13-15-24)30(35)36)27-21-26(44(40,41)42)16-17-28(27)33(29)19-8-20-43(37,38)39/h3-7,9-18,21H,8,19-20H2,1-2H3,(H2-,35,36,37,38,39,40,41,42)/p+1
• InChIKey: ZUGHRRLEVDIBAB-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 169.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid?

The IUPAC name of 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid (CID 123900661) is 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid.

What is the SMILES notation for 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid?

The canonical SMILES for 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid is CC(=O)N(C=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)c1ccc(C(=O)O)cc1)c1ccccc1.

What is the InChIKey of 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid?

The InChIKey is ZUGHRRLEVDIBAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N2O9S2/c1-22(34)32(25-9-4-3-5-10-25)18-7-6-11-29-31(2,24-14-12-23(13-15-24)30(35)36)27-21-26(44(40,41)42)16-17-28(27)33(29)19-8-20-43(37,38)39/h3-7,9-18,21H,8,19-20H2,1-2H3,(H2-,35,36,37,38,39,40,41,42)/p+1.

What are the key properties of 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid?

4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid has a molecular weight of 639.73 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid is sourced from PubChem (CID 123900661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).