3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

C31H42N+ — CID 155639275

IUPAC3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CCC(C)(C)CC3)ccc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C31H42N/c1-20(2)26-18-28(21(3)4)22(5)29(19-26)30-27-10-9-24(17-25(27)13-16-32(30)8)23-11-14-31(6,7)15-12-23/h9-10,13,16-21,23H,11-12,14-15H2,1-8H3/q+1/i16D
InChIKeyUBTLPRCRYVSMPU-QNLPYAOMSA-N
MW429.69 g/mol
LogP8.57
Rot. Bonds4

About 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 155639275) has the molecular formula C31H42N+ and a molecular weight of 429.69 g/mol. Its IUPAC name is 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
PubChem CID155639275
Molecular FormulaC31H42N+
Molecular Weight429.69 g/mol
Exact Mass429.34
IUPAC Name3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CCC(C)(C)CC3)ccc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C31H42N/c1-20(2)26-18-28(21(3)4)22(5)29(19-26)30-27-10-9-24(17-25(27)13-16-32(30)8)23-11-14-31(6,7)15-12-23/h9-10,13,16-21,23H,11-12,14-15H2,1-8H3/q+1/i16D
InChIKeyUBTLPRCRYVSMPU-QNLPYAOMSA-N
XLogP8.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
CID 161120621
3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639306
6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 159986211
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
3-deuterio-6-(1,1-dimethylsilinan-4-yl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-(2,3-dimethyl-5-phenylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 159939574
3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155639300
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639415
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (CID 155639275) is 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is [2H]c1cc2cc(C3CCC(C)(C)CC3)ccc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C.
What is the InChIKey of 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The InChIKey is UBTLPRCRYVSMPU-QNLPYAOMSA-N. The full InChI is InChI=1S/C31H42N/c1-20(2)26-18-28(21(3)4)22(5)29(19-26)30-27-10-9-24(17-25(27)13-16-32(30)8)23-11-14-31(6,7)15-12-23/h9-10,13,16-21,23H,11-12,14-15H2,1-8H3/q+1/i16D.
What are the key properties of 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 429.69 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 155639275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).