(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide

C21H28N6O4+2 — CID 90656256

IUPAC(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
InChIInChI=1S/C21H26N6O4/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31)/p+2
InChIKeyBZDSVXCHLHSRCC-UHFFFAOYSA-P
MW428.49 g/mol
LogP1.71
Rot. Bonds12

About (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide

(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide (PubChem CID 90656256) has the molecular formula C21H28N6O4+2 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide
PubChem CID90656256
Molecular FormulaC21H28N6O4+2
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide
SMILESO=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
InChIInChI=1S/C21H26N6O4/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31)/p+2
InChIKeyBZDSVXCHLHSRCC-UHFFFAOYSA-P
XLogP1.71
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide with MolForge

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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
(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
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
1-[3-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboxamide dibromide
CID 10366261
(NE)-N-[[1-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide?
The IUPAC name of (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) is (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide is O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide?
The InChIKey is BZDSVXCHLHSRCC-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N6O4/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31)/p+2.
What are the key properties of (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide?
(2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-[1-[7-[3-[[(2Z)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-3-yl]acetamide is sourced from PubChem (CID 90656256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).