5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C25H30N+ — CID 140802339

IUPAC5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(CC4CCCC4)cccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-17-14-18(2)19(3)23(15-17)25-13-12-22-21(16-20-8-5-6-9-20)10-7-11-24(22)26(25)4/h7,10-15,20H,5-6,8-9,16H2,1-4H3/q+1
InChIKeyINSZYXORTKCEOU-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.99
Rot. Bonds3

About 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 140802339) has the molecular formula C25H30N+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID140802339
Molecular FormulaC25H30N+
Molecular Weight344.52 g/mol
Exact Mass344.24
IUPAC Name5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ccc3c(CC4CCCC4)cccc3[n+]2C)c1
InChIInChI=1S/C25H30N/c1-17-14-18(2)19(3)23(15-17)25-13-12-22-21(16-20-8-5-6-9-20)10-7-11-24(22)26(25)4/h7,10-15,20H,5-6,8-9,16H2,1-4H3/q+1
InChIKeyINSZYXORTKCEOU-UHFFFAOYSA-N
XLogP5.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.99
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

4-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-4-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158470585
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
CID 169322189
5-(cyclopentylmethyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 153464857
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607
5-cyclohexyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-6-fluoro-1-methylquinolin-1-ium;5-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;7-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159814495
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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 140802339) is 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2ccc3c(CC4CCCC4)cccc3[n+]2C)c1.
What is the InChIKey of 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is INSZYXORTKCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N/c1-17-14-18(2)19(3)23(15-17)25-13-12-22-21(16-20-8-5-6-9-20)10-7-11-24(22)26(25)4/h7,10-15,20H,5-6,8-9,16H2,1-4H3/q+1.
What are the key properties of 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 140802339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).