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

C17H20N+ — CID 137047539

IUPAC2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium
SMILESC=C1CCCCC1c1c2c(cc[n+]1=C)=CC=CC2
InChIInChI=1S/C17H20N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,11-12,15H,1-3,5,7,9-10H2/q+1
InChIKeyFRCSXTCKNFZMHU-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.72
Rot. Bonds1

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

2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium (PubChem CID 137047539) has the molecular formula C17H20N+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium.

Molecular Properties

Compound Name2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium
PubChem CID137047539
Molecular FormulaC17H20N+
Molecular Weight238.35 g/mol
Exact Mass238.16
IUPAC Name2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium
SMILESC=C1CCCCC1c1c2c(cc[n+]1=C)=CC=CC2
InChIInChI=1S/C17H20N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,11-12,15H,1-3,5,7,9-10H2/q+1
InChIKeyFRCSXTCKNFZMHU-UHFFFAOYSA-N
XLogP2.72
TPSA5.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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
2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide
CID 123360617
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

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium?
The IUPAC name of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium (CID 137047539) is 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium.
What is the SMILES notation for 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium?
The canonical SMILES for 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium is C=C1CCCCC1c1c2c(cc[n+]1=C)=CC=CC2.
What is the InChIKey of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium?
The InChIKey is FRCSXTCKNFZMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N/c1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2/h4,6,8,11-12,15H,1-3,5,7,9-10H2/q+1.
What are the key properties of 2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium?
2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium has a molecular weight of 238.35 g/mol, XLogP of 2.72, 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 is sourced from PubChem (CID 137047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).