3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate

C15H14N2O6 — CID 8895388

IUPAC3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCCCOC(=O)c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H14N2O6/c18-14(12-2-6-16(20)7-3-12)22-10-1-11-23-15(19)13-4-8-17(21)9-5-13/h2-9H,1,10-11H2
InChIKeyBSZKXQFUHYVBOR-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.36
Rot. Bonds6

About 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate

3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8895388) has the molecular formula C15H14N2O6 and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8895388
Molecular FormulaC15H14N2O6
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCCCOC(=O)c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C15H14N2O6/c18-14(12-2-6-16(20)7-3-12)22-10-1-11-23-15(19)13-4-8-17(21)9-5-13/h2-9H,1,10-11H2
InChIKeyBSZKXQFUHYVBOR-UHFFFAOYSA-N
XLogP0.36
TPSA106.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate (CID 8895388) is 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate is O=C(OCCCOC(=O)c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1.
What is the InChIKey of 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is BSZKXQFUHYVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-14(12-2-6-16(20)7-3-12)22-10-1-11-23-15(19)13-4-8-17(21)9-5-13/h2-9H,1,10-11H2.
What are the key properties of 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate?
3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxidopyridin-1-ium-4-carbonyl)oxypropyl 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8895388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).