1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone

C15H16ClN2O+ — CID 4114712

IUPAC1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1
InChIKeySUSAJHCGGKPUTA-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone

1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone (PubChem CID 4114712) has the molecular formula C15H16ClN2O+ and a molecular weight of 275.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
PubChem CID4114712
Molecular FormulaC15H16ClN2O+
Molecular Weight275.76 g/mol
Exact Mass275.09
IUPAC Name1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1
InChIKeySUSAJHCGGKPUTA-UHFFFAOYSA-N
XLogP2.58
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.58
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-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone (CID 4114712) is 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone is CN(C)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The InChIKey is SUSAJHCGGKPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone has a molecular weight of 275.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 4114712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).