2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium

C25H29ClN+ — CID 169055353

IUPAC2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)cc(-c2c3ccc(C4CCCC4)cc3cc[n+]2C(C)(C)Cl)c1
InChIInChI=1S/C25H29ClN/c1-17-13-18(2)15-22(14-17)24-23-10-9-20(19-7-5-6-8-19)16-21(23)11-12-27(24)25(3,4)26/h9-16,19H,5-8H2,1-4H3/q+1
InChIKeyVQHZHQKIOCQCBS-UHFFFAOYSA-N
MW378.97 g/mol
LogP7.00
Rot. Bonds3

About 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium

2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium (PubChem CID 169055353) has the molecular formula C25H29ClN+ and a molecular weight of 378.97 g/mol. Its IUPAC name is 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium
PubChem CID169055353
Molecular FormulaC25H29ClN+
Molecular Weight378.97 g/mol
Exact Mass378.20
IUPAC Name2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium
SMILESCc1cc(C)cc(-c2c3ccc(C4CCCC4)cc3cc[n+]2C(C)(C)Cl)c1
InChIInChI=1S/C25H29ClN/c1-17-13-18(2)15-22(14-17)24-23-10-9-20(19-7-5-6-8-19)16-21(23)11-12-27(24)25(3,4)26/h9-16,19H,5-8H2,1-4H3/q+1
InChIKeyVQHZHQKIOCQCBS-UHFFFAOYSA-N
XLogP7.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.97
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 170222557
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
6-cyclohexyl-2-(3,5-dimethylphenyl)quinoline
CID 138464247
8-cyclohexyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
CID 156512323
2,6-dicyclopentylnaphthalene
CID 91354429
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
CID 155639325
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium (CID 169055353) is 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium is Cc1cc(C)cc(-c2c3ccc(C4CCCC4)cc3cc[n+]2C(C)(C)Cl)c1.
What is the InChIKey of 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium?
The InChIKey is VQHZHQKIOCQCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN/c1-17-13-18(2)15-22(14-17)24-23-10-9-20(19-7-5-6-8-19)16-21(23)11-12-27(24)25(3,4)26/h9-16,19H,5-8H2,1-4H3/q+1.
What are the key properties of 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium?
2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium has a molecular weight of 378.97 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropan-2-yl)-6-cyclopentyl-1-(3,5-dimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 169055353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).