1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide

C15H17N5O3+2 — CID 176731737

IUPAC1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)C=NO)c2)cc1
InChIInChI=1S/C15H15N5O3/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23)/p+2
InChIKeyGZSKMCZMTCQYOP-UHFFFAOYSA-P
MW315.33 g/mol
LogP-0.54
Rot. Bonds6

About 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide

1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide (PubChem CID 176731737) has the molecular formula C15H17N5O3+2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide
PubChem CID176731737
Molecular FormulaC15H17N5O3+2
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)C=NO)c2)cc1
InChIInChI=1S/C15H15N5O3/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23)/p+2
InChIKeyGZSKMCZMTCQYOP-UHFFFAOYSA-P
XLogP-0.54
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide (CID 176731737) is 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)C=NO)c2)cc1.
What is the InChIKey of 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is GZSKMCZMTCQYOP-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H15N5O3/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23)/p+2.
What are the key properties of 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide?
1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 315.33 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 176731737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).