1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide

C13H17N — CID 123151823

IUPAC1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide
SMILESC=C1CCCCC1[C-]1C=CC=C[N+]1=C
InChIInChI=1S/C13H17N/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2/h5-6,9-10,12H,1-4,7-8H2
InChIKeyPNMRSZZWYKIOKS-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.06
Rot. Bonds1

About 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide

1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide (PubChem CID 123151823) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide.

Molecular Properties

Compound Name1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide
PubChem CID123151823
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide
SMILESC=C1CCCCC1[C-]1C=CC=C[N+]1=C
InChIInChI=1S/C13H17N/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2/h5-6,9-10,12H,1-4,7-8H2
InChIKeyPNMRSZZWYKIOKS-UHFFFAOYSA-N
XLogP3.06
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.06
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

2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium-8-ide
CID 123360617
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
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
3-cyclohexyl-1-methyl-2H-pyridine
CID 141784847
N-[(1Z)-1-[1-(4-cyclohexylbutyl)-2-methylidene-4H-pyridin-3-ylidene]propyl]ethanimine;methane
CID 143699563
2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium
CID 174285898
3-Cyclohexyl-1-methyl-2-methylidenepyridine
CID 175633916
2-methylidene-1-(2-methylidenecyclohexyl)-8H-isoquinolin-2-ium
CID 137047539
N-[(1Z)-1-[1-(4-cyclohexylbutyl)-2-methylidene-4H-pyridin-3-ylidene]propyl]ethanimine
CID 143699564

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide?
The IUPAC name of 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide (CID 123151823) is 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide.
What is the SMILES notation for 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide?
The canonical SMILES for 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide is C=C1CCCCC1[C-]1C=CC=C[N+]1=C.
What is the InChIKey of 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide?
The InChIKey is PNMRSZZWYKIOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2/h5-6,9-10,12H,1-4,7-8H2.
What are the key properties of 1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide?
1-methylidene-2-(2-methylidenecyclohexyl)pyridin-1-ium-2-ide has a molecular weight of 187.29 g/mol, XLogP of 3.06, 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-methylidenecyclohexyl)pyridin-1-ium-2-ide is sourced from PubChem (CID 123151823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).