5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C29H34N+ — CID 140777940

IUPAC5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc(C3CCC(C4CCCC4)C3)cc2)c[n+]1C
InChIInChI=1S/C29H34N/c1-21-7-3-6-10-28(21)29-18-17-27(20-30(29)2)24-13-11-23(12-14-24)26-16-15-25(19-26)22-8-4-5-9-22/h3,6-7,10-14,17-18,20,22,25-26H,4-5,8-9,15-16,19H2,1-2H3/q+1
InChIKeyWSXLFCYHSVCZGK-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.23
Rot. Bonds4

About 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777940) has the molecular formula C29H34N+ and a molecular weight of 396.60 g/mol. Its IUPAC name is 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777940
Molecular FormulaC29H34N+
Molecular Weight396.60 g/mol
Exact Mass396.27
IUPAC Name5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2ccc(C3CCC(C4CCCC4)C3)cc2)c[n+]1C
InChIInChI=1S/C29H34N/c1-21-7-3-6-10-28(21)29-18-17-27(20-30(29)2)24-13-11-23(12-14-24)26-16-15-25(19-26)22-8-4-5-9-22/h3,6-7,10-14,17-18,20,22,25-26H,4-5,8-9,15-16,19H2,1-2H3/q+1
InChIKeyWSXLFCYHSVCZGK-UHFFFAOYSA-N
XLogP7.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777940) is 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1ccc(-c2ccc(C3CCC(C4CCCC4)C3)cc2)c[n+]1C.
What is the InChIKey of 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is WSXLFCYHSVCZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N/c1-21-7-3-6-10-28(21)29-18-17-27(20-30(29)2)24-13-11-23(12-14-24)26-16-15-25(19-26)22-8-4-5-9-22/h3,6-7,10-14,17-18,20,22,25-26H,4-5,8-9,15-16,19H2,1-2H3/q+1.
What are the key properties of 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 396.60 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).