(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide

C16H18N6O4+2 — CID 78319302

IUPAC(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1
InChIInChI=1S/C16H16N6O4/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26)/p+2
InChIKeyNJGIMKGMVJUETG-UHFFFAOYSA-P
MW358.36 g/mol
LogP-0.24
Rot. Bonds7

About (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide

(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide (PubChem CID 78319302) has the molecular formula C16H18N6O4+2 and a molecular weight of 358.36 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide
PubChem CID78319302
Molecular FormulaC16H18N6O4+2
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1
InChIInChI=1S/C16H16N6O4/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26)/p+2
InChIKeyNJGIMKGMVJUETG-UHFFFAOYSA-P
XLogP-0.24
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide
CID 18527197
(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide
CID 90656256
1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide
CID 176731737
(2E)-2-hydroxyimino-N-[1-[[2-[[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-3-yl]acetamide dibromide
CID 78319305
(2Z)-N-(3-bromophenyl)-2-hydroxyiminoacetamide
CID 6401110
3-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid
CID 6869196
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20688354
N-(4-fluorophenyl)-2-hydroxyiminoacetamide
CID 6400930
(2E)-2-hydroxyimino-N-(3-methylsulfanylphenyl)acetamide
CID 10443095
2-hydroxyimino-N-(4-sulfamoylphenyl)acetamide
CID 53396757
(2E)-2-hydroxyimino-N-(3-phenoxyphenyl)acetamide
CID 10988880
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide (CID 78319302) is (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide is O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1.
What is the InChIKey of (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide?
The InChIKey is NJGIMKGMVJUETG-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H16N6O4/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26)/p+2.
What are the key properties of (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide?
(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide has a molecular weight of 358.36 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide is sourced from PubChem (CID 78319302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).