6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium

C22H24N+ — CID 167346758

IUPAC6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CCCC3)ccc2c(-c2ccccc2C)[n+]1C
InChIInChI=1S/C22H24N/c1-16-7-3-6-10-20(16)22-21-12-11-18(17-8-4-5-9-17)15-19(21)13-14-23(22)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3/q+1/i14D
InChIKeyHDFCHHWORHYGMG-FCFVPJCTSA-N
MW303.45 g/mol
LogP5.30
Rot. Bonds2

About 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium

6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium (PubChem CID 167346758) has the molecular formula C22H24N+ and a molecular weight of 303.45 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
PubChem CID167346758
Molecular FormulaC22H24N+
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CCCC3)ccc2c(-c2ccccc2C)[n+]1C
InChIInChI=1S/C22H24N/c1-16-7-3-6-10-20(16)22-21-12-11-18(17-8-4-5-9-17)15-19(21)13-14-23(22)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3/q+1/i14D
InChIKeyHDFCHHWORHYGMG-FCFVPJCTSA-N
XLogP5.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 140871484
5-cyclohexyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-cyclopentyl-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclohexyl)-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;5-(1-deuteriocyclopentyl)-14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;methane
CID 159676786
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155639300
5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 162226682
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The IUPAC name of 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium (CID 167346758) is 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The canonical SMILES for 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium is [2H]c1cc2cc(C3CCCC3)ccc2c(-c2ccccc2C)[n+]1C.
What is the InChIKey of 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
The InChIKey is HDFCHHWORHYGMG-FCFVPJCTSA-N. The full InChI is InChI=1S/C22H24N/c1-16-7-3-6-10-20(16)22-21-12-11-18(17-8-4-5-9-17)15-19(21)13-14-23(22)2/h3,6-7,10-15,17H,4-5,8-9H2,1-2H3/q+1/i14D.
What are the key properties of 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium?
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium has a molecular weight of 303.45 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 167346758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).