4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium

C28H30N+ — CID 159812092

IUPAC4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCC3)cc(C)c2C)c2ccc3ccccc3c12
InChIInChI=1S/C28H30N/c1-18-15-23(21-9-5-6-10-21)17-26(20(18)3)28-25-14-13-22-11-7-8-12-24(22)27(25)16-19(2)29(28)4/h7-8,11-17,21H,5-6,9-10H2,1-4H3/q+1/i16D
InChIKeyXTSFBIPWAQKZTD-QNLPYAOMSA-N
MW381.56 g/mol
LogP7.07
Rot. Bonds2

About 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium

4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium (PubChem CID 159812092) has the molecular formula C28H30N+ and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
PubChem CID159812092
Molecular FormulaC28H30N+
Molecular Weight381.56 g/mol
Exact Mass381.24
IUPAC Name4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C3CCCC3)cc(C)c2C)c2ccc3ccccc3c12
InChIInChI=1S/C28H30N/c1-18-15-23(21-9-5-6-10-21)17-26(20(18)3)28-25-14-13-22-11-7-8-12-24(22)27(25)16-19(2)29(28)4/h7-8,11-17,21H,5-6,9-10H2,1-4H3/q+1/i16D
InChIKeyXTSFBIPWAQKZTD-QNLPYAOMSA-N
XLogP7.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
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
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
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
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

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium (CID 159812092) is 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium is [2H]c1c(C)[n+](C)c(-c2cc(C3CCCC3)cc(C)c2C)c2ccc3ccccc3c12.
What is the InChIKey of 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium?
The InChIKey is XTSFBIPWAQKZTD-QNLPYAOMSA-N. The full InChI is InChI=1S/C28H30N/c1-18-15-23(21-9-5-6-10-21)17-26(20(18)3)28-25-14-13-22-11-7-8-12-24(22)27(25)16-19(2)29(28)4/h7-8,11-17,21H,5-6,9-10H2,1-4H3/q+1/i16D.
What are the key properties of 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium?
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium has a molecular weight of 381.56 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 159812092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).