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

C17H20N6O4+2 — CID 18527197

IUPAC(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N/O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N/O)c2)c1
InChIInChI=1S/C17H18N6O4/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27)/p+2
InChIKeyBWGWZHHGOKOHGO-UHFFFAOYSA-P
MW372.39 g/mol
LogP0.15
Rot. Bonds8

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

(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide (PubChem CID 18527197) has the molecular formula C17H20N6O4+2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide
PubChem CID18527197
Molecular FormulaC17H20N6O4+2
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N/O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N/O)c2)c1
InChIInChI=1S/C17H18N6O4/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27)/p+2
InChIKeyBWGWZHHGOKOHGO-UHFFFAOYSA-P
XLogP0.15
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.15
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

(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
(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
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
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20688354
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NZ)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135765108
(2Z)-N-(3-bromophenyl)-2-hydroxyiminoacetamide
CID 6401110
3-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid
CID 6869196
N-(4-fluorophenyl)-2-hydroxyiminoacetamide
CID 6400930
N-(4-butylphenyl)-2-hydroxyiminoacetamide
CID 53405867
(2E)-2-hydroxyimino-N-(3-methylsulfanylphenyl)acetamide
CID 10443095

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide?
The IUPAC name of (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) is (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide is O=C(/C=N/O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N/O)c2)c1.
What is the InChIKey of (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide?
The InChIKey is BWGWZHHGOKOHGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18N6O4/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27)/p+2.
What are the key properties of (2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide?
(2E)-2-hydroxyimino-N-[1-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide has a molecular weight of 372.39 g/mol, XLogP of 0.15, 8 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-[3-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-3-yl]acetamide is sourced from PubChem (CID 18527197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).