6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide

C41H53ClN3O+ — CID 160932542

About 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide

6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide (PubChem CID 160932542) has the molecular formula C41H53ClN3O+ and a molecular weight of 639.35 g/mol. Its IUPAC name is 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide.

Molecular Properties

• Compound Name: 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
• PubChem CID: 160932542
• Molecular Formula: C41H53ClN3O+
• Molecular Weight: 639.35 g/mol
• Exact Mass: 638.39
• IUPAC Name: 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
• SMILES: CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H52ClN3O/c1-7-8-28-44-34-21-13-11-19-32(34)40(2,3)36(44)26-24-30-17-16-18-31(39(30)42)25-27-37-41(4,5)33-20-12-14-22-35(33)45(37)29-15-9-10-23-38(46)43-6/h11-14,19-22,24-27H,7-10,15-18,23,28-29H2,1-6H3/p+1
• InChIKey: KPHFJSNJFBVIEV-UHFFFAOYSA-O
• XLogP: 10.01
• TPSA: 35.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.35
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide?

The IUPAC name of 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide (CID 160932542) is 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide.

What is the SMILES notation for 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide?

The canonical SMILES for 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide?

The InChIKey is KPHFJSNJFBVIEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H52ClN3O/c1-7-8-28-44-34-21-13-11-19-32(34)40(2,3)36(44)26-24-30-17-16-18-31(39(30)42)25-27-37-41(4,5)33-20-12-14-22-35(33)45(37)29-15-9-10-23-38(46)43-6/h11-14,19-22,24-27H,7-10,15-18,23,28-29H2,1-6H3/p+1.

What are the key properties of 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide?

6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide has a molecular weight of 639.35 g/mol, XLogP of 10.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide is sourced from PubChem (CID 160932542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).