N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide

C35H46N3O+ — CID 59027358

About N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide

N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide (PubChem CID 59027358) has the molecular formula C35H46N3O+ and a molecular weight of 524.77 g/mol. Its IUPAC name is N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
• PubChem CID: 59027358
• Molecular Formula: C35H46N3O+
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.36
• IUPAC Name: N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
• SMILES: CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H45N3O/c1-7-36-33(39)25-13-10-18-26-38-30-22-17-15-20-28(30)35(5,6)32(38)24-12-9-11-23-31-34(3,4)27-19-14-16-21-29(27)37(31)8-2/h9,11-12,14-17,19-24H,7-8,10,13,18,25-26H2,1-6H3/p+1
• InChIKey: KNKVDGVODIYHFK-UHFFFAOYSA-O
• XLogP: 7.57
• TPSA: 35.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	7.57
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?

The IUPAC name of N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide (CID 59027358) is N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide.

What is the SMILES notation for N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?

The canonical SMILES for N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide is CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?

The InChIKey is KNKVDGVODIYHFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H45N3O/c1-7-36-33(39)25-13-10-18-26-38-30-22-17-15-20-28(30)35(5,6)32(38)24-12-9-11-23-31-34(3,4)27-19-14-16-21-29(27)37(31)8-2/h9,11-12,14-17,19-24H,7-8,10,13,18,25-26H2,1-6H3/p+1.

What are the key properties of N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide?

N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide has a molecular weight of 524.77 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide is sourced from PubChem (CID 59027358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).