4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

C26H32N+ — CID 166501241

IUPAC4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(CC3CCCC3)c3cc(C)ccc3[n+]2C)c1
InChIInChI=1S/C26H32N/c1-17-10-11-25-24(13-17)22(15-21-8-6-7-9-21)16-26(27(25)5)23-14-18(2)12-19(3)20(23)4/h10-14,16,21H,6-9,15H2,1-5H3/q+1
InChIKeyUKYMNNLUZDLHCU-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.30
Rot. Bonds3

About 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium

4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (PubChem CID 166501241) has the molecular formula C26H32N+ and a molecular weight of 358.55 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
PubChem CID166501241
Molecular FormulaC26H32N+
Molecular Weight358.55 g/mol
Exact Mass358.25
IUPAC Name4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc(CC3CCCC3)c3cc(C)ccc3[n+]2C)c1
InChIInChI=1S/C26H32N/c1-17-10-11-25-24(13-17)22(15-21-8-6-7-9-21)16-26(27(25)5)23-14-18(2)12-19(3)20(23)4/h10-14,16,21H,6-9,15H2,1-5H3/q+1
InChIKeyUKYMNNLUZDLHCU-UHFFFAOYSA-N
XLogP6.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.30
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

5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
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-cyclopentyl-6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123368577
4-(cyclopentylmethyl)-2-(2,3-dimethylnaphthalen-1-yl)-1-methylquinolin-1-ium
CID 169322189
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
[4-(cyclopentylmethyl)-2-(7-fluoro-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164808080
4-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)-6-methylquinoline
CID 167260845
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
[4-(cyclopentylmethyl)-2-(7-isocyano-2,3,6-trimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 164807978
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The IUPAC name of 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium (CID 166501241) is 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium.
What is the SMILES notation for 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The canonical SMILES for 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc(CC3CCCC3)c3cc(C)ccc3[n+]2C)c1.
What is the InChIKey of 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
The InChIKey is UKYMNNLUZDLHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N/c1-17-10-11-25-24(13-17)22(15-21-8-6-7-9-21)16-26(27(25)5)23-14-18(2)12-19(3)20(23)4/h10-14,16,21H,6-9,15H2,1-5H3/q+1.
What are the key properties of 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium?
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium has a molecular weight of 358.55 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium is sourced from PubChem (CID 166501241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).