3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium

C13H14N+ — CID 90880239

IUPAC3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium
SMILESC=C1C=C([N+]2=CC(=C)CC=C2)C=CC1
InChIInChI=1S/C13H14N/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-4,7-10H,1-2,5-6H2/q+1
InChIKeyUOCCULZDVGQWGJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.94
Rot. Bonds1

About 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium

3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium (PubChem CID 90880239) has the molecular formula C13H14N+ and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium.

Molecular Properties

Compound Name3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium
PubChem CID90880239
Molecular FormulaC13H14N+
Molecular Weight184.26 g/mol
Exact Mass184.11
IUPAC Name3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium
SMILESC=C1C=C([N+]2=CC(=C)CC=C2)C=CC1
InChIInChI=1S/C13H14N/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-4,7-10H,1-2,5-6H2/q+1
InChIKeyUOCCULZDVGQWGJ-UHFFFAOYSA-N
XLogP2.94
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Oopcllihquxqnn-uhfffaoysa-
CID 606713

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium?
The IUPAC name of 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium (CID 90880239) is 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium.
What is the SMILES notation for 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium?
The canonical SMILES for 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium is C=C1C=C([N+]2=CC(=C)CC=C2)C=CC1.
What is the InChIKey of 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium?
The InChIKey is UOCCULZDVGQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-4,7-10H,1-2,5-6H2/q+1.
What are the key properties of 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium?
3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium has a molecular weight of 184.26 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(3-methylidenecyclohexa-1,5-dien-1-yl)-4H-pyridin-1-ium is sourced from PubChem (CID 90880239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).