4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

C27H32N+ — CID 170404970

IUPAC4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(C2CCCC2)c2ccc(C3CCCC3)cc2[n+]1C
InChIInChI=1S/C27H32N/c1-19-9-3-8-14-23(19)27-18-25(21-12-6-7-13-21)24-16-15-22(17-26(24)28(27)2)20-10-4-5-11-20/h3,8-9,14-18,20-21H,4-7,10-13H2,1-2H3/q+1
InChIKeyANCSUSATQSZVOS-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.95
Rot. Bonds3

About 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 170404970) has the molecular formula C27H32N+ and a molecular weight of 370.56 g/mol. Its IUPAC name is 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
PubChem CID170404970
Molecular FormulaC27H32N+
Molecular Weight370.56 g/mol
Exact Mass370.25
IUPAC Name4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(C2CCCC2)c2ccc(C3CCCC3)cc2[n+]1C
InChIInChI=1S/C27H32N/c1-19-9-3-8-14-23(19)27-18-25(21-12-6-7-13-21)24-16-15-22(17-26(24)28(27)2)20-10-4-5-11-20/h3,8-9,14-18,20-21H,4-7,10-13H2,1-2H3/q+1
InChIKeyANCSUSATQSZVOS-UHFFFAOYSA-N
XLogP6.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.95
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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Related Compounds

4,7-dicyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404971
4-cyclohexyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466956
5,7-dicyclopentyl-1-methyl-2-(3-methylnaphthalen-2-yl)quinolin-1-ium
CID 170405612
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylquinolin-1-ium
CID 140920909
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830106
5-cyclohexyl-4-(6-cyclohexylnaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830013
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
5-cyclohexyl-4-[6-(4-cyclopentylphenyl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829935
5-(6-cyclohexylnaphthalen-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829940
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936

Frequently Asked Questions

What is the IUPAC name of 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The IUPAC name of 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 170404970) is 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.
What is the SMILES notation for 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The canonical SMILES for 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium is Cc1ccccc1-c1cc(C2CCCC2)c2ccc(C3CCCC3)cc2[n+]1C.
What is the InChIKey of 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The InChIKey is ANCSUSATQSZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N/c1-19-9-3-8-14-23(19)27-18-25(21-12-6-7-13-21)24-16-15-22(17-26(24)28(27)2)20-10-4-5-11-20/h3,8-9,14-18,20-21H,4-7,10-13H2,1-2H3/q+1.
What are the key properties of 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 370.56 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 170404970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).