4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

C27H26N+ — CID 159204973

IUPAC4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c2cc3c(cc12)CCC3
InChIInChI=1S/C27H26N/c1-18-14-23(20-8-5-4-6-9-20)12-13-25(18)27-26-17-22-11-7-10-21(22)16-24(26)15-19(2)28(27)3/h4-6,8-9,12-17H,7,10-11H2,1-3H3/q+1/i15D
InChIKeyXWDWNQZMJQPANB-RWFJLFJASA-N
MW365.52 g/mol
LogP6.10
Rot. Bonds2

About 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-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (PubChem CID 159204973) has the molecular formula C27H26N+ and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
PubChem CID159204973
Molecular FormulaC27H26N+
Molecular Weight365.52 g/mol
Exact Mass365.21
IUPAC Name4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c2cc3c(cc12)CCC3
InChIInChI=1S/C27H26N/c1-18-14-23(20-8-5-4-6-9-20)12-13-25(18)27-26-17-22-11-7-10-21(22)16-24(26)15-19(2)28(27)3/h4-6,8-9,12-17H,7,10-11H2,1-3H3/q+1/i15D
InChIKeyXWDWNQZMJQPANB-RWFJLFJASA-N
XLogP6.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium with MolForge

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Related Compounds

2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838636
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204975
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-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838637
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
5,13-diphenyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163494691
1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158455772
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The IUPAC name of 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (CID 159204973) is 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c2cc3c(cc12)CCC3.
What is the InChIKey of 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The InChIKey is XWDWNQZMJQPANB-RWFJLFJASA-N. The full InChI is InChI=1S/C27H26N/c1-18-14-23(20-8-5-4-6-9-20)12-13-25(18)27-26-17-22-11-7-10-21(22)16-24(26)15-19(2)28(27)3/h4-6,8-9,12-17H,7,10-11H2,1-3H3/q+1/i15D.
What are the key properties of 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-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium has a molecular weight of 365.52 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is sourced from PubChem (CID 159204973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).