1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone

C13H13N2O+ — CID 71350036

IUPAC1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
SMILESCc1ccnc(C(=O)C[n+]2ccccc2)c1
InChIInChI=1S/C13H13N2O/c1-11-5-6-14-12(9-11)13(16)10-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1
InChIKeyMSKHENSIXKMUPE-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.56
Rot. Bonds3

About 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone

1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone (PubChem CID 71350036) has the molecular formula C13H13N2O+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
PubChem CID71350036
Molecular FormulaC13H13N2O+
Molecular Weight213.26 g/mol
Exact Mass213.10
IUPAC Name1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
SMILESCc1ccnc(C(=O)C[n+]2ccccc2)c1
InChIInChI=1S/C13H13N2O/c1-11-5-6-14-12(9-11)13(16)10-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1
InChIKeyMSKHENSIXKMUPE-UHFFFAOYSA-N
XLogP1.56
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone?
The IUPAC name of 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone (CID 71350036) is 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone is Cc1ccnc(C(=O)C[n+]2ccccc2)c1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone?
The InChIKey is MSKHENSIXKMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O/c1-11-5-6-14-12(9-11)13(16)10-15-7-3-2-4-8-15/h2-9H,10H2,1H3/q+1.
What are the key properties of 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone?
1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone has a molecular weight of 213.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone is sourced from PubChem (CID 71350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).