1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide

C17H23N — CID 123990698

IUPAC1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide
SMILESC=C1CCC2CCCCC2C1[C-]1C=CC=C[N+]1=C
InChIInChI=1S/C17H23N/c1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2/h5-6,9,12,14-15,17H,1-4,7-8,10-11H2
InChIKeyUFNXMPIXTOALAY-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.09
Rot. Bonds1

About 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide

1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide (PubChem CID 123990698) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide.

Molecular Properties

Compound Name1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide
PubChem CID123990698
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide
SMILESC=C1CCC2CCCCC2C1[C-]1C=CC=C[N+]1=C
InChIInChI=1S/C17H23N/c1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2/h5-6,9,12,14-15,17H,1-4,7-8,10-11H2
InChIKeyUFNXMPIXTOALAY-UHFFFAOYSA-N
XLogP4.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.09
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

1-Methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide
CID 123151823
1-methylidene-2-(3-methylidene-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)pyridin-1-ium-2-ide
CID 123551521
1-methylidene-2-(1-methylidene-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)pyridin-1-ium-2-ide
CID 123633722

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide?
The IUPAC name of 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide (CID 123990698) is 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide.
What is the SMILES notation for 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide?
The canonical SMILES for 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide is C=C1CCC2CCCCC2C1[C-]1C=CC=C[N+]1=C.
What is the InChIKey of 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide?
The InChIKey is UFNXMPIXTOALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2/h5-6,9,12,14-15,17H,1-4,7-8,10-11H2.
What are the key properties of 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide?
1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide has a molecular weight of 241.38 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-2-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl)pyridin-1-ium-2-ide is sourced from PubChem (CID 123990698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).