1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

C15H17N5O4+2 — CID 172916187

IUPAC1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2/C=N/O)cc1
InChIInChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
InChIKeySODKCPHRJDOHMI-UHFFFAOYSA-P
MW331.33 g/mol
LogP-0.39
Rot. Bonds7

About 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide (PubChem CID 172916187) has the molecular formula C15H17N5O4+2 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
PubChem CID172916187
Molecular FormulaC15H17N5O4+2
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2/C=N/O)cc1
InChIInChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
InChIKeySODKCPHRJDOHMI-UHFFFAOYSA-P
XLogP-0.39
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
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

CID 5469565
CID 5469565
CID 135444627
CID 135444627
CID 135412778
CID 135412778
CID 76905
CID 76905
CID 5469566
CID 5469566
CID 135846071
CID 135846071
CID 9688456
CID 9688456
CID 11507610
CID 11507610
CID 24756886
CID 24756886
CID 24756975
CID 24756975
CID 24757061
CID 24757061
CID 5127110
CID 5127110

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide (CID 172916187) is 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide is NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2/C=N/O)cc1.
What is the InChIKey of 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is SODKCPHRJDOHMI-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2.
What are the key properties of 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide?
1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 331.33 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 172916187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).