1-benzylpyridin-1-ium-4-carboxamide iodide

C13H13IN2O — CID 19829097

IUPAC1-benzylpyridin-1-ium-4-carboxamide iodide
SMILESNC(=O)c1cc[n+](Cc2ccccc2)cc1.[I-]
InChIInChI=1S/C13H12N2O.HI/c14-13(16)12-6-8-15(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H-,14,16);1H
InChIKeyUEWKSKGNISVSKI-UHFFFAOYSA-N
MW340.16 g/mol
LogP-1.87
Rot. Bonds3

About 1-benzylpyridin-1-ium-4-carboxamide iodide

1-benzylpyridin-1-ium-4-carboxamide iodide (PubChem CID 19829097) has the molecular formula C13H13IN2O and a molecular weight of 340.16 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-4-carboxamide iodide
PubChem CID19829097
Molecular FormulaC13H13IN2O
Molecular Weight340.16 g/mol
Exact Mass340.01
IUPAC Name1-benzylpyridin-1-ium-4-carboxamide iodide
SMILESNC(=O)c1cc[n+](Cc2ccccc2)cc1.[I-]
InChIInChI=1S/C13H12N2O.HI/c14-13(16)12-6-8-15(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H-,14,16);1H
InChIKeyUEWKSKGNISVSKI-UHFFFAOYSA-N
XLogP-1.87
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
CID 135882393
tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139731194
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
4-(2-phenylethyl)benzamide
CID 23130460
2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid
CID 88773595
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of 1-benzylpyridin-1-ium-4-carboxamide iodide (CID 19829097) is 1-benzylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for 1-benzylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for 1-benzylpyridin-1-ium-4-carboxamide iodide is NC(=O)c1cc[n+](Cc2ccccc2)cc1.[I-].
What is the InChIKey of 1-benzylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is UEWKSKGNISVSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.HI/c14-13(16)12-6-8-15(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H-,14,16);1H.
What are the key properties of 1-benzylpyridin-1-ium-4-carboxamide iodide?
1-benzylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 340.16 g/mol, XLogP of -1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 19829097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).