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

C32H37N2NaO8S2 — CID 118987355

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

sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (PubChem CID 118987355) has the molecular formula C32H37N2NaO8S2 and a molecular weight of 664.78 g/mol. Its IUPAC name is sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• PubChem CID: 118987355
• Molecular Formula: C32H37N2NaO8S2
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.19
• IUPAC Name: sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[Na+]
• InChI: InChI=1S/C32H38N2O8S2.Na/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36;/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H2-,35,36,37,38,39,40,41,42);/q;+1/p-1
• InChIKey: WBMXXQYLCXUAFF-UHFFFAOYSA-M
• XLogP: 1.94
• TPSA: 157.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The IUPAC name of sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (CID 118987355) is sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

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

The canonical SMILES for sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[Na+].

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

The InChIKey is WBMXXQYLCXUAFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38N2O8S2.Na/c1-31(2)24-20-22(43(37,38)39)15-17-26(24)33(5)28(31)12-8-6-9-13-29-32(3,4)25-21-23(44(40,41)42)16-18-27(25)34(29)19-11-7-10-14-30(35)36;/h6,8-9,12-13,15-18,20-21H,7,10-11,14,19H2,1-5H3,(H2-,35,36,37,38,39,40,41,42);/q;+1/p-1.

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

sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate has a molecular weight of 664.78 g/mol, XLogP of 1.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is sourced from PubChem (CID 118987355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).