(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate

C15H19N2O6P — CID 159443026

IUPAC(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
SMILESCN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.O=P([O-])(O)O
InChIInChI=1S/C15H17N2O2.H3O4P/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;1-5(2,3)4/h3-10,12H,11H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyLSKHMKRHGZMQCD-UHFFFAOYSA-M
MW354.30 g/mol
LogP0.52
Rot. Bonds3

About (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate

(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate (PubChem CID 159443026) has the molecular formula C15H19N2O6P and a molecular weight of 354.30 g/mol. Its IUPAC name is (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate.

Molecular Properties

Compound Name(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
PubChem CID159443026
Molecular FormulaC15H19N2O6P
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Name(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate
SMILESCN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.O=P([O-])(O)O
InChIInChI=1S/C15H17N2O2.H3O4P/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;1-5(2,3)4/h3-10,12H,11H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyLSKHMKRHGZMQCD-UHFFFAOYSA-M
XLogP0.52
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
4-[(3-sulfooxypyridin-1-ium-1-yl)methyl]benzoic acid
CID 123585005
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
CID 71751887
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
CID 71751888
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
1-benzylpyridin-1-ium-3-sulfonate;hydron
CID 101092227
[3-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxypyridin-1-ium-1-yl]methyl N,N-dimethylcarbamate
CID 67233646
1-benzylpyridin-1-ium;ethane
CID 90840399

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate?
The IUPAC name of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate (CID 159443026) is (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate.
What is the SMILES notation for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate?
The canonical SMILES for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate is CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1.O=P([O-])(O)O.
What is the InChIKey of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate?
The InChIKey is LSKHMKRHGZMQCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N2O2.H3O4P/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13;1-5(2,3)4/h3-10,12H,11H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate?
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate has a molecular weight of 354.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;dihydrogen phosphate is sourced from PubChem (CID 159443026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).