6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide

C16H26I2N4O2 — CID 135959653

IUPAC6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
SMILESC[n+]1cc(C(=O)NCC[N+]2(C)CCCCC2)ccc1/C=N/O.[I-].[I-]
InChIInChI=1S/C16H24N4O2.2HI/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-11-20(2)9-4-3-5-10-20;;/h6-7,12-13H,3-5,8-11H2,1-2H3;2*1H
InChIKeyCQXKTSCUFOAJNC-UHFFFAOYSA-N
MW560.22 g/mol
LogP-5.31
Rot. Bonds5

About 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide

6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide (PubChem CID 135959653) has the molecular formula C16H26I2N4O2 and a molecular weight of 560.22 g/mol. Its IUPAC name is 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide.

Molecular Properties

Compound Name6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
PubChem CID135959653
Molecular FormulaC16H26I2N4O2
Molecular Weight560.22 g/mol
Exact Mass560.01
IUPAC Name6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
SMILESC[n+]1cc(C(=O)NCC[N+]2(C)CCCCC2)ccc1/C=N/O.[I-].[I-]
InChIInChI=1S/C16H24N4O2.2HI/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-11-20(2)9-4-3-5-10-20;;/h6-7,12-13H,3-5,8-11H2,1-2H3;2*1H
InChIKeyCQXKTSCUFOAJNC-UHFFFAOYSA-N
XLogP-5.31
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.22
LogP ≤ 5-5.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-hydroxyiminomethyl]-1-methyl-N-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyridin-1-ium-3-carboxamide
CID 135779759
2-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl-trimethylazanium
CID 135648159
3-[[6-(hydroxyiminomethyl)-1-methylpyridin-1-ium-3-carbonyl]amino]propyl-trimethylazanium
CID 135416210
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
CID 135840112
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
CID 3145061
N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
benzyl-[3-[[1-benzyl-6-[(Z)-hydroxyiminomethyl]pyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135581307
6-(hydroxyiminomethyl)-N-propylpyridine-3-carboxamide
CID 135500225
N-(2-aminoethyl)-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135495466
N-[2-(cyclohexylsulfamoyl)ethyl]-3,4-dimethoxybenzamide
CID 7618852

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide?
The IUPAC name of 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide (CID 135959653) is 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide.
What is the SMILES notation for 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide?
The canonical SMILES for 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide is C[n+]1cc(C(=O)NCC[N+]2(C)CCCCC2)ccc1/C=N/O.[I-].[I-].
What is the InChIKey of 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide?
The InChIKey is CQXKTSCUFOAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.2HI/c1-19-13-14(6-7-15(19)12-18-22)16(21)17-8-11-20(2)9-4-3-5-10-20;;/h6-7,12-13H,3-5,8-11H2,1-2H3;2*1H.
What are the key properties of 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide?
6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide has a molecular weight of 560.22 g/mol, XLogP of -5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide is sourced from PubChem (CID 135959653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).