4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide

C20H20N3O+ — CID 5230750

IUPAC4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
SMILESCN(C)c1cc[n+](C(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H20N3O/c1-21(2)17-13-15-22(16-14-17)20(24)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1
InChIKeyRBRWMBJMVCKQMO-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.85
Rot. Bonds3

About 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide

4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide (PubChem CID 5230750) has the molecular formula C20H20N3O+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
PubChem CID5230750
Molecular FormulaC20H20N3O+
Molecular Weight318.40 g/mol
Exact Mass318.16
IUPAC Name4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
SMILESCN(C)c1cc[n+](C(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H20N3O/c1-21(2)17-13-15-22(16-14-17)20(24)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1
InChIKeyRBRWMBJMVCKQMO-UHFFFAOYSA-N
XLogP3.85
TPSA27.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide?
The IUPAC name of 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide (CID 5230750) is 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide is CN(C)c1cc[n+](C(=O)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide?
The InChIKey is RBRWMBJMVCKQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O/c1-21(2)17-13-15-22(16-14-17)20(24)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/q+1.
What are the key properties of 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide?
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide is sourced from PubChem (CID 5230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).