2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium

C26H32N+ — CID 140920841

IUPAC2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
SMILESCc1ccc(C2CCCC2)cc1-c1ccc2cc(CC(C)C)ccc2[n+]1C
InChIInChI=1S/C26H32N/c1-18(2)15-20-10-13-25-23(16-20)12-14-26(27(25)4)24-17-22(11-9-19(24)3)21-7-5-6-8-21/h9-14,16-18,21H,5-8,15H2,1-4H3/q+1
InChIKeyVRUJBEDNTVPFSQ-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.50
Rot. Bonds4

About 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium

2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium (PubChem CID 140920841) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
PubChem CID140920841
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
SMILESCc1ccc(C2CCCC2)cc1-c1ccc2cc(CC(C)C)ccc2[n+]1C
InChIInChI=1S/C26H32N/c1-18(2)15-20-10-13-25-23(16-20)12-14-26(27(25)4)24-17-22(11-9-19(24)3)21-7-5-6-8-21/h9-14,16-18,21H,5-8,15H2,1-4H3/q+1
InChIKeyVRUJBEDNTVPFSQ-UHFFFAOYSA-N
XLogP6.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(5-cyclopentyl-2-pyridinyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;6-[5-(2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-6-[5-(2-methylpropyl)-2-pyridinyl]-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158373189
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylquinolin-1-ium
CID 140920909
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365718
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
[6-(5-cyclohexyl-2-methylphenyl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 167365158
2-(5-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 167365538
5-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;5-cyclopentyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5,7-bis(2-methylpropyl)quinolin-1-ium;6-fluoro-1-methyl-5,7-bis(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159924826
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128318
1,2,3-trimethyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 123682313
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium?
The IUPAC name of 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium (CID 140920841) is 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium.
What is the SMILES notation for 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium?
The canonical SMILES for 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium is Cc1ccc(C2CCCC2)cc1-c1ccc2cc(CC(C)C)ccc2[n+]1C.
What is the InChIKey of 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium?
The InChIKey is VRUJBEDNTVPFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-18(2)15-20-10-13-25-23(16-20)12-14-26(27(25)4)24-17-22(11-9-19(24)3)21-7-5-6-8-21/h9-14,16-18,21H,5-8,15H2,1-4H3/q+1.
What are the key properties of 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium?
2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium has a molecular weight of 358.55 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium is sourced from PubChem (CID 140920841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).