2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

C38H50N2O8S2 — CID 160870460

About 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 160870460) has the molecular formula C38H50N2O8S2 and a molecular weight of 726.96 g/mol. Its IUPAC name is 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 160870460
• Molecular Formula: C38H50N2O8S2
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.30
• IUPAC Name: 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• SMILES: CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(C)ccc21
• InChI: InChI=1S/C38H50N2O8S2/c1-6-7-23-40-33-20-18-28(2)26-31(33)38(5,22-13-9-12-17-36(41)42)35(40)16-11-8-10-15-34-37(3,4)30-27-29(50(46,47)48)19-21-32(30)39(34)24-14-25-49(43,44)45/h8,10-11,15-16,18-21,26-27H,6-7,9,12-14,17,22-25H2,1-5H3,(H2-,41,42,43,44,45,46,47,48)
• InChIKey: SLRLSDSYNVNOHS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 155.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 160870460) is 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is CCCCN1C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(C)ccc21.

What is the InChIKey of 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The InChIKey is SLRLSDSYNVNOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O8S2/c1-6-7-23-40-33-20-18-28(2)26-31(33)38(5,22-13-9-12-17-36(41)42)35(40)16-11-8-10-15-34-37(3,4)30-27-29(50(46,47)48)19-21-32(30)39(34)24-14-25-49(43,44)45/h8,10-11,15-16,18-21,26-27H,6-7,9,12-14,17,22-25H2,1-5H3,(H2-,41,42,43,44,45,46,47,48).

What are the key properties of 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 726.96 g/mol, XLogP of 7.16, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-butyl-3-(5-carboxypentyl)-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 160870460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).