4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C38H44N+ — CID 140830105

About 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140830105) has the molecular formula C38H44N+ and a molecular weight of 514.78 g/mol. Its IUPAC name is 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 140830105
• Molecular Formula: C38H44N+
• Molecular Weight: 514.78 g/mol
• Exact Mass: 514.35
• IUPAC Name: 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(-c2ccc3cc(C4CC5CCCCC5C4)ccc3c2)c(C2CCCCC2)c[n+]1C
• InChI: InChI=1S/C38H44N/c1-26-10-6-9-15-35(26)38-24-36(37(25-39(38)2)27-11-4-3-5-12-27)33-19-18-30-20-32(17-16-31(30)21-33)34-22-28-13-7-8-14-29(28)23-34/h6,9-10,15-21,24-25,27-29,34H,3-5,7-8,11-14,22-23H2,1-2H3/q+1
• InChIKey: AHFHRZLVAZYWPL-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 3.88 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.78
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140830105) is 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc3cc(C4CC5CCCCC5C4)ccc3c2)c(C2CCCCC2)c[n+]1C.

What is the InChIKey of 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is AHFHRZLVAZYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N/c1-26-10-6-9-15-35(26)38-24-36(37(25-39(38)2)27-11-4-3-5-12-27)33-19-18-30-20-32(17-16-31(30)21-33)34-22-28-13-7-8-14-29(28)23-34/h6,9-10,15-21,24-25,27-29,34H,3-5,7-8,11-14,22-23H2,1-2H3/q+1.

What are the key properties of 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 514.78 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140830105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).