1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

C24H34N3+ — CID 123479657

IUPAC1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESC=CC1(CC)[n+]2c(C)nn(C3CCCCC3)c2-c2ccccc2C1(C)CC
InChIInChI=1S/C24H34N3/c1-6-23(5)21-17-13-12-16-20(21)22-26(24(23,7-2)8-3)18(4)25-27(22)19-14-10-9-11-15-19/h7,12-13,16-17,19H,2,6,8-11,14-15H2,1,3-5H3/q+1
InChIKeyQNCYEHRDBWAAMX-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.62
Rot. Bonds4

About 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (PubChem CID 123479657) has the molecular formula C24H34N3+ and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
PubChem CID123479657
Molecular FormulaC24H34N3+
Molecular Weight364.56 g/mol
Exact Mass364.27
IUPAC Name1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESC=CC1(CC)[n+]2c(C)nn(C3CCCCC3)c2-c2ccccc2C1(C)CC
InChIInChI=1S/C24H34N3/c1-6-23(5)21-17-13-12-16-20(21)22-26(24(23,7-2)8-3)18(4)25-27(22)19-14-10-9-11-15-19/h7,12-13,16-17,19H,2,6,8-11,14-15H2,1,3-5H3/q+1
InChIKeyQNCYEHRDBWAAMX-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium with MolForge

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Launch Full Analysis

Related Compounds

6-ethenyl-5,6-diethyl-5-methyl-12-phenylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123781734
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
10-butyl-6-ethenyl-6,7-diethyl-4,7-dimethylbenzo[a]quinolizin-5-ium
CID 123733438
12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
1-cyclohexyl-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71566841
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
7-ethenyl-6-ethyl-6,7-dimethyl-1,2-diphenylpyrimido[6,1-a]isoquinolin-5-ium
CID 123917065
2-(cyclopropylmethyl)-6,6,7-triethyl-7-methyl-4H-benzo[a]quinolizine
CID 123695909
5-bromo-1-cyclohexyl-3-methylpyrazole
CID 82386636

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The IUPAC name of 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (CID 123479657) is 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.
What is the SMILES notation for 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The canonical SMILES for 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is C=CC1(CC)[n+]2c(C)nn(C3CCCCC3)c2-c2ccccc2C1(C)CC.
What is the InChIKey of 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The InChIKey is QNCYEHRDBWAAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N3/c1-6-23(5)21-17-13-12-16-20(21)22-26(24(23,7-2)8-3)18(4)25-27(22)19-14-10-9-11-15-19/h7,12-13,16-17,19H,2,6,8-11,14-15H2,1,3-5H3/q+1.
What are the key properties of 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium has a molecular weight of 364.56 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-ethenyl-5,6-diethyl-3,6-dimethyl-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is sourced from PubChem (CID 123479657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).