2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide

C17H19N — CID 123360617

IUPAC2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide
SMILESC=C1CCCCC1c1c2c(cc[n+]1=C)=CC=C[CH-]2
InChIInChI=1S/C17H19N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,10-12,15H,1-3,5,7,9H2
InChIKeyPOXRBOPVCVQQJL-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.73
Rot. Bonds1

About 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide

2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide (PubChem CID 123360617) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide.

Molecular Properties

Compound Name2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide
PubChem CID123360617
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide
SMILESC=C1CCCCC1c1c2c(cc[n+]1=C)=CC=C[CH-]2
InChIInChI=1S/C17H19N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,10-12,15H,1-3,5,7,9H2
InChIKeyPOXRBOPVCVQQJL-UHFFFAOYSA-N
XLogP2.73
TPSA5.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
CID 162587626
2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline
CID 90073204
1-Methyl-6-(6-methylcyclohexen-1-yl)pyridine
CID 90698309
1-Methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide
CID 123151823
N-ethenyl-N-methyl-1-prop-1-en-2-yl-1,8a-dihydronaphthalen-2-amine
CID 156491997
1-(3,9-Dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine
CID 174637933
3-Cyclohexyl-1-methyl-2-methylidenepyridine
CID 175633916
2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium
CID 137047539

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide?
The IUPAC name of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide (CID 123360617) is 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide.
What is the SMILES notation for 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide?
The canonical SMILES for 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide is C=C1CCCCC1c1c2c(cc[n+]1=C)=CC=C[CH-]2.
What is the InChIKey of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide?
The InChIKey is POXRBOPVCVQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,10-12,15H,1-3,5,7,9H2.
What are the key properties of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide?
2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide has a molecular weight of 237.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide is sourced from PubChem (CID 123360617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).