6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium

C29H30N+ — CID 158215848

IUPAC6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(C3CCCC3)cc2cc(C)[n+]1C
InChIInChI=1S/C29H30N/c1-20-17-24(22-9-5-4-6-10-22)13-15-27(20)29-28-16-14-25(23-11-7-8-12-23)19-26(28)18-21(2)30(29)3/h4-6,9-10,13-19,23H,7-8,11-12H2,1-3H3/q+1
InChIKeyHYNHLRJJNMLNBB-UHFFFAOYSA-N
MW392.57 g/mol
LogP7.27
Rot. Bonds3

About 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium

6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium (PubChem CID 158215848) has the molecular formula C29H30N+ and a molecular weight of 392.57 g/mol. Its IUPAC name is 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
PubChem CID158215848
Molecular FormulaC29H30N+
Molecular Weight392.57 g/mol
Exact Mass392.24
IUPAC Name6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1c2ccc(C3CCCC3)cc2cc(C)[n+]1C
InChIInChI=1S/C29H30N/c1-20-17-24(22-9-5-4-6-10-22)13-15-27(20)29-28-16-14-25(23-11-7-8-12-23)19-26(28)18-21(2)30(29)3/h4-6,9-10,13-19,23H,7-8,11-12H2,1-3H3/q+1
InChIKeyHYNHLRJJNMLNBB-UHFFFAOYSA-N
XLogP7.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838636
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
7-cyclopentyl-4-(3-methyl-4-phenylphenyl)quinazoline
CID 159098076
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204973
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 161425924
1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204972

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium (CID 158215848) is 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium is Cc1cc(-c2ccccc2)ccc1-c1c2ccc(C3CCCC3)cc2cc(C)[n+]1C.
What is the InChIKey of 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
The InChIKey is HYNHLRJJNMLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N/c1-20-17-24(22-9-5-4-6-10-22)13-15-27(20)29-28-16-14-25(23-11-7-8-12-23)19-26(28)18-21(2)30(29)3/h4-6,9-10,13-19,23H,7-8,11-12H2,1-3H3/q+1.
What are the key properties of 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium?
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium has a molecular weight of 392.57 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 158215848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).