2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium

C14H18N+ — CID 91135166

IUPAC2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium
SMILESCC1=CCC(CCC2C=C=CC=[NH+]2)C=C1
InChIInChI=1S/C14H17N/c1-12-5-7-13(8-6-12)9-10-14-4-2-3-11-15-14/h3-7,11,13-14H,8-10H2,1H3/p+1
InChIKeyKPJKNKYITQGXGZ-UHFFFAOYSA-O
MW200.31 g/mol
LogP1.53
Rot. Bonds3

About 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium

2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium (PubChem CID 91135166) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium.

Molecular Properties

Compound Name2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium
PubChem CID91135166
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium
SMILESCC1=CCC(CCC2C=C=CC=[NH+]2)C=C1
InChIInChI=1S/C14H17N/c1-12-5-7-13(8-6-12)9-10-14-4-2-3-11-15-14/h3-7,11,13-14H,8-10H2,1H3/p+1
InChIKeyKPJKNKYITQGXGZ-UHFFFAOYSA-O
XLogP1.53
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium?
The IUPAC name of 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium (CID 91135166) is 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium.
What is the SMILES notation for 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium?
The canonical SMILES for 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium is CC1=CCC(CCC2C=C=CC=[NH+]2)C=C1.
What is the InChIKey of 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium?
The InChIKey is KPJKNKYITQGXGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)9-10-14-4-2-3-11-15-14/h3-7,11,13-14H,8-10H2,1H3/p+1.
What are the key properties of 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium?
2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium has a molecular weight of 200.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylcyclohexa-2,4-dien-1-yl)ethyl]-2H-pyridin-1-ium is sourced from PubChem (CID 91135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).