1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium

C30H38N+ — CID 159932991

IUPAC1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(CC3CCCC3)cc12
InChIInChI=1S/C30H38N/c1-21-13-15-26(25-11-5-4-6-12-25)20-29(21)30-28-16-14-24(18-23-9-7-8-10-23)19-27(28)17-22(2)31(30)3/h13-17,19-20,23,25H,4-12,18H2,1-3H3/q+1/i17D
InChIKeyVYBZWMNTQVTAHO-OKWSDYJOSA-N
MW413.65 g/mol
LogP7.73
Rot. Bonds4

About 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium

1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium (PubChem CID 159932991) has the molecular formula C30H38N+ and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
PubChem CID159932991
Molecular FormulaC30H38N+
Molecular Weight413.65 g/mol
Exact Mass413.31
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(CC3CCCC3)cc12
InChIInChI=1S/C30H38N/c1-21-13-15-26(25-11-5-4-6-12-25)20-29(21)30-28-16-14-24(18-23-9-7-8-10-23)19-27(28)17-22(2)31(30)3/h13-17,19-20,23,25H,4-12,18H2,1-3H3/q+1/i17D
InChIKeyVYBZWMNTQVTAHO-OKWSDYJOSA-N
XLogP7.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 161425924
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium (CID 159932991) is 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)ccc2C)c2ccc(CC3CCCC3)cc12.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium?
The InChIKey is VYBZWMNTQVTAHO-OKWSDYJOSA-N. The full InChI is InChI=1S/C30H38N/c1-21-13-15-26(25-11-5-4-6-12-25)20-29(21)30-28-16-14-24(18-23-9-7-8-10-23)19-27(28)17-22(2)31(30)3/h13-17,19-20,23,25H,4-12,18H2,1-3H3/q+1/i17D.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium has a molecular weight of 413.65 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 159932991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).