sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate

C28H33N2NaO5S — CID 58341931

About sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate

sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate (PubChem CID 58341931) has the molecular formula C28H33N2NaO5S and a molecular weight of 532.64 g/mol. Its IUPAC name is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate
• PubChem CID: 58341931
• Molecular Formula: C28H33N2NaO5S
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.20
• IUPAC Name: sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate
• SMILES: CC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2cc[c-]cc21.[Na+]
• InChI: InChI=1S/C28H33N2O5S.Na/c1-28(19-10-3-6-18-27(31)32)24-15-7-8-16-25(24)30(21-12-22-36(33,34)35)26(28)17-9-11-20-29-23-13-4-2-5-14-23;/h2,4-5,8-9,11,13-17,20H,3,6,10,12,18-19,21-22H2,1H3,(H2,31,32,33,34,35);/q-1;+1
• InChIKey: WCPDHWRNOZQSBS-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 109.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate (CID 58341931) is sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate is CC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)[O-])c2cc[c-]cc21.[Na+].

What is the InChIKey of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate?

The InChIKey is WCPDHWRNOZQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O5S.Na/c1-28(19-10-3-6-18-27(31)32)24-15-7-8-16-25(24)30(21-12-22-36(33,34)35)26(28)17-9-11-20-29-23-13-4-2-5-14-23;/h2,4-5,8-9,11,13-17,20H,3,6,10,12,18-19,21-22H2,1H3,(H2,31,32,33,34,35);/q-1;+1.

What are the key properties of sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate?

sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate has a molecular weight of 532.64 g/mol, XLogP of 2.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58341931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).