(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate

C18H15N3O — CID 10424259

IUPAC(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate
SMILES[O-]/C(=N\[n+]1cccc(Cc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C18H15N3O/c22-18(17-9-4-10-19-13-17)20-21-11-5-8-16(14-21)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2
InChIKeyYHWWVPVAEKKLKF-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.53
Rot. Bonds4

About (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate

(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate (PubChem CID 10424259) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate.

Molecular Properties

Compound Name(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate
PubChem CID10424259
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate
SMILES[O-]/C(=N\[n+]1cccc(Cc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C18H15N3O/c22-18(17-9-4-10-19-13-17)20-21-11-5-8-16(14-21)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2
InChIKeyYHWWVPVAEKKLKF-UHFFFAOYSA-N
XLogP1.53
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-benzylpyridine;formic acid
CID 174503454
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
silver;bis(pyridine-3-carboxylic acid);perchlorate
CID 139075999
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
N'-benzyl-N-cyanopyridine-3-carboximidamide
CID 10105525
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N,N-dibenzylpyridine-3-carbothioamide
CID 125491069
neodymium(3+);pyridine-3-carboxylate
CID 23619365
bis(pyridine-3-carboxylate);ruthenium(2+)
CID 87535471
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
3-amino-N-(methylamino)-3-phenyl-N'-(pyridin-3-ylmethyl)prop-2-enimidamide
CID 153210222

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate?
The IUPAC name of (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate (CID 10424259) is (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate.
What is the SMILES notation for (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate?
The canonical SMILES for (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate is [O-]/C(=N\[n+]1cccc(Cc2ccccc2)c1)c1cccnc1.
What is the InChIKey of (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate?
The InChIKey is YHWWVPVAEKKLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18(17-9-4-10-19-13-17)20-21-11-5-8-16(14-21)12-15-6-2-1-3-7-15/h1-11,13-14H,12H2.
What are the key properties of (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate?
(3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate has a molecular weight of 289.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(3-benzylpyridin-1-ium-1-yl)pyridine-3-carboximidate is sourced from PubChem (CID 10424259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).