2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C25H29N2O7S2+ — CID 75213196

About 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 75213196) has the molecular formula C25H29N2O7S2+ and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 75213196
• Molecular Formula: C25H29N2O7S2+
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CC(=O)N(C=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C)c1ccccc1
• InChI: InChI=1S/C25H28N2O7S2/c1-19(28)26(20-10-5-4-6-11-20)15-8-7-12-24-25(2,3)22-18-21(36(32,33)34)13-14-23(22)27(24)16-9-17-35(29,30)31/h4-8,10-15,18H,9,16-17H2,1-3H3,(H-,29,30,31,32,33,34)/p+1
• InChIKey: GTSTVPDERWJVLH-UHFFFAOYSA-O
• XLogP: 3.71
• TPSA: 132.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 75213196) is 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

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

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

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

The InChIKey is GTSTVPDERWJVLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O7S2/c1-19(28)26(20-10-5-4-6-11-20)15-8-7-12-24-25(2,3)22-18-21(36(32,33)34)13-14-23(22)27(24)16-9-17-35(29,30)31/h4-8,10-15,18H,9,16-17H2,1-3H3,(H-,29,30,31,32,33,34)/p+1.

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

2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 533.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 75213196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).