1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

C33H40N2O5S — CID 162044711

About 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (PubChem CID 162044711) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• PubChem CID: 162044711
• Molecular Formula: C33H40N2O5S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.27
• IUPAC Name: 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• SMILES: Cc1ccc2c(c1)C(C)(C)C(C=CC=CC=C1N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)=[N+]2C
• InChI: InChI=1S/C33H40N2O5S/c1-23-16-18-27-25(21-23)32(2,3)29(34(27)6)13-9-7-10-14-30-33(4,5)26-22-24(41(38,39)40)17-19-28(26)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,8,11-12,15,20H2,1-6H3,(H-,36,37,38,39,40)
• InChIKey: XOPNLOJVQRKQIY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The IUPAC name of 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (CID 162044711) is 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

What is the SMILES notation for 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The canonical SMILES for 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is Cc1ccc2c(c1)C(C)(C)C(C=CC=CC=C1N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)=[N+]2C.

What is the InChIKey of 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The InChIKey is XOPNLOJVQRKQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-23-16-18-27-25(21-23)32(2,3)29(34(27)6)13-9-7-10-14-30-33(4,5)26-22-24(41(38,39)40)17-19-28(26)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,8,11-12,15,20H2,1-6H3,(H-,36,37,38,39,40).

What are the key properties of 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate has a molecular weight of 576.76 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is sourced from PubChem (CID 162044711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).