6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide

C16H26N4O2+2 — CID 135779759

IUPAC6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
SMILESC[n+]1cc(C(=O)NCCC[N+]2(C)CCCC2)ccc1/C=N\O
InChIInChI=1S/C16H24N4O2/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-5-11-20(2)9-3-4-10-20/h6-7,12-13H,3-5,8-11H2,1-2H3/p+2
InChIKeyJRHNUDBWSPRJRV-UHFFFAOYSA-P
MW306.41 g/mol
LogP0.68
Rot. Bonds6

About 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide

6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide (PubChem CID 135779759) has the molecular formula C16H26N4O2+2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
PubChem CID135779759
Molecular FormulaC16H26N4O2+2
Molecular Weight306.41 g/mol
Exact Mass306.20
IUPAC Name6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
SMILESC[n+]1cc(C(=O)NCCC[N+]2(C)CCCC2)ccc1/C=N\O
InChIInChI=1S/C16H24N4O2/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-5-11-20(2)9-3-4-10-20/h6-7,12-13H,3-5,8-11H2,1-2H3/p+2
InChIKeyJRHNUDBWSPRJRV-UHFFFAOYSA-P
XLogP0.68
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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

6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
CID 135959653
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
CID 135648159
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
CID 135840112
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
N-(4-aminobutyl)-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135503305
6-(hydroxyiminomethyl)-N-propylpyridine-3-carboxamide
CID 135500225
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
CID 3145061

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide (CID 135779759) is 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide is C[n+]1cc(C(=O)NCCC[N+]2(C)CCCC2)ccc1/C=N\O.
What is the InChIKey of 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide?
The InChIKey is JRHNUDBWSPRJRV-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H24N4O2/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-5-11-20(2)9-3-4-10-20/h6-7,12-13H,3-5,8-11H2,1-2H3/p+2.
What are the key properties of 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide?
6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 135779759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).