1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium

C29H38N+ — CID 160957793

IUPAC1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)cc(C)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C29H38N/c1-19(2)14-23-12-13-27-26(17-23)16-21(4)30(6)29(27)28-18-25(15-20(3)22(28)5)24-10-8-7-9-11-24/h12-13,15-19,24H,7-11,14H2,1-6H3/q+1/i16D
InChIKeyXMIKSDRJCMMPNK-QNLPYAOMSA-N
MW401.64 g/mol
LogP7.50
Rot. Bonds4

About 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium

1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 160957793) has the molecular formula C29H38N+ and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID160957793
Molecular FormulaC29H38N+
Molecular Weight401.64 g/mol
Exact Mass401.31
IUPAC Name1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)cc(C)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C29H38N/c1-19(2)14-23-12-13-27-26(17-23)16-21(4)30(6)29(27)28-18-25(15-20(3)22(28)5)24-10-8-7-9-11-24/h12-13,15-19,24H,7-11,14H2,1-6H3/q+1/i16D
InChIKeyXMIKSDRJCMMPNK-QNLPYAOMSA-N
XLogP7.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.50
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-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128318
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 160957793) is 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C3CCCCC3)cc(C)c2C)c2ccc(CC(C)C)cc12.
What is the InChIKey of 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is XMIKSDRJCMMPNK-QNLPYAOMSA-N. The full InChI is InChI=1S/C29H38N/c1-19(2)14-23-12-13-27-26(17-23)16-21(4)30(6)29(27)28-18-25(15-20(3)22(28)5)24-10-8-7-9-11-24/h12-13,15-19,24H,7-11,14H2,1-6H3/q+1/i16D.
What are the key properties of 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium?
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 401.64 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 160957793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).