1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide

C13H18N3O+ — CID 5476388

IUPAC1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide
SMILESCC/C=C(C)/C=N\NC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C13H17N3O/c1-4-6-11(2)9-14-15-13(17)12-7-5-8-16(3)10-12/h5-10H,4H2,1-3H3/p+1/b11-6+,14-9-
InChIKeyUKMVWVNGSBIBDX-DKHUOXEZSA-O
MW232.31 g/mol
LogP1.58
Rot. Bonds4

About 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide

1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide (PubChem CID 5476388) has the molecular formula C13H18N3O+ and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide
PubChem CID5476388
Molecular FormulaC13H18N3O+
Molecular Weight232.31 g/mol
Exact Mass232.14
IUPAC Name1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide
SMILESCC/C=C(C)/C=N\NC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C13H17N3O/c1-4-6-11(2)9-14-15-13(17)12-7-5-8-16(3)10-12/h5-10H,4H2,1-3H3/p+1/b11-6+,14-9-
InChIKeyUKMVWVNGSBIBDX-DKHUOXEZSA-O
XLogP1.58
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
CID 163204268
4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide
CID 54602545
1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
CID 138705852
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
4-methyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 51060496
4-tert-butyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 3833151
N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-[(2E)-2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]benzamide;sulfuric acid
CID 84582855
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
3-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 4175979
1-methyl-N-[(E)-1-phenylethylideneamino]pyridin-1-ium-4-carboxamide
CID 51056262
N-[(2-methyl-3-phenylprop-2-enylidene)amino]-4-prop-2-enoxybenzamide
CID 75610197
N-[1-(4-ethylphenyl)ethylideneamino]benzamide
CID 5085468

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide (CID 5476388) is 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide is CC/C=C(C)/C=N\NC(=O)c1ccc[n+](C)c1.
What is the InChIKey of 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide?
The InChIKey is UKMVWVNGSBIBDX-DKHUOXEZSA-O. The full InChI is InChI=1S/C13H17N3O/c1-4-6-11(2)9-14-15-13(17)12-7-5-8-16(3)10-12/h5-10H,4H2,1-3H3/p+1/b11-6+,14-9-.
What are the key properties of 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide?
1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide has a molecular weight of 232.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(Z)-[(E)-2-methylpent-2-enylidene]amino]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 5476388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).