N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide

C14H22N3O2+ — CID 3793179

IUPACN-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
SMILESCCCCCCNC(=O)c1cc[n+](C)c(C=NO)c1
InChIInChI=1S/C14H21N3O2/c1-3-4-5-6-8-15-14(18)12-7-9-17(2)13(10-12)11-16-19/h7,9-11H,3-6,8H2,1-2H3,(H,15,18)/p+1
InChIKeySYAFOQWELAEUDV-UHFFFAOYSA-O
MW264.35 g/mol
LogP1.63
Rot. Bonds7

About N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide

N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide (PubChem CID 3793179) has the molecular formula C14H22N3O2+ and a molecular weight of 264.35 g/mol. Its IUPAC name is N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
PubChem CID3793179
Molecular FormulaC14H22N3O2+
Molecular Weight264.35 g/mol
Exact Mass264.17
IUPAC NameN-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
SMILESCCCCCCNC(=O)c1cc[n+](C)c(C=NO)c1
InChIInChI=1S/C14H21N3O2/c1-3-4-5-6-8-15-14(18)12-7-9-17(2)13(10-12)11-16-19/h7,9-11H,3-6,8H2,1-2H3,(H,15,18)/p+1
InChIKeySYAFOQWELAEUDV-UHFFFAOYSA-O
XLogP1.63
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.63
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

N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
N-hexyl-3,4-dimethylbenzamide
CID 4523484
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733
3,4-diamino-N-dodecylbenzamide
CID 22411166
3,4-difluoro-N-heptylbenzamide
CID 91717416
4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
4-amino-3-methyl-N-octylbenzamide
CID 115565914
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
3-fluoro-N-octadecylbenzamide
CID 91711883

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide (CID 3793179) is N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide is CCCCCCNC(=O)c1cc[n+](C)c(C=NO)c1.
What is the InChIKey of N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide?
The InChIKey is SYAFOQWELAEUDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O2/c1-3-4-5-6-8-15-14(18)12-7-9-17(2)13(10-12)11-16-19/h7,9-11H,3-6,8H2,1-2H3,(H,15,18)/p+1.
What are the key properties of N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide?
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 3793179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).