2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium

C13H22N4O2+2 — CID 135648159

IUPAC2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
SMILESC[n+]1cc(C(=O)NCC[N+](C)(C)C)ccc1/C=N/O
InChIInChI=1S/C13H20N4O2/c1-16-10-11(5-6-12(16)9-15-19)13(18)14-7-8-17(2,3)4/h5-6,9-10H,7-8H2,1-4H3/p+2
InChIKeyKXIKACZTXVJNGZ-UHFFFAOYSA-P
MW266.34 g/mol
LogP-0.24
Rot. Bonds5

About 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium

2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium (PubChem CID 135648159) has the molecular formula C13H22N4O2+2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
PubChem CID135648159
Molecular FormulaC13H22N4O2+2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
SMILESC[n+]1cc(C(=O)NCC[N+](C)(C)C)ccc1/C=N/O
InChIInChI=1S/C13H20N4O2/c1-16-10-11(5-6-12(16)9-15-19)13(18)14-7-8-17(2,3)4/h5-6,9-10H,7-8H2,1-4H3/p+2
InChIKeyKXIKACZTXVJNGZ-UHFFFAOYSA-P
XLogP-0.24
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
6-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
CID 135779759
6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
CID 135959653
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
CID 135840112
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
6-(hydroxyiminomethyl)-N-propylpyridine-3-carboxamide
CID 135500225
2-[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]ethyl-trimethylazanium
CID 68551333
N-(2-aminoethyl)-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135495466
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
CID 159909481

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium (CID 135648159) is 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium is C[n+]1cc(C(=O)NCC[N+](C)(C)C)ccc1/C=N/O.
What is the InChIKey of 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium?
The InChIKey is KXIKACZTXVJNGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N4O2/c1-16-10-11(5-6-12(16)9-15-19)13(18)14-7-8-17(2,3)4/h5-6,9-10H,7-8H2,1-4H3/p+2.
What are the key properties of 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium?
2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium has a molecular weight of 266.34 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 135648159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).