pentadecyl 1-oxidopyridin-1-ium-3-carboxylate

C21H35NO3 — CID 54279257

IUPACpentadecyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)20-16-15-17-22(24)19-20/h15-17,19H,2-14,18H2,1H3
InChIKeyRPQHJLRPXFCSPQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.57
Rot. Bonds15

About pentadecyl 1-oxidopyridin-1-ium-3-carboxylate

pentadecyl 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 54279257) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is pentadecyl 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID54279257
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Namepentadecyl 1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)20-16-15-17-22(24)19-20/h15-17,19H,2-14,18H2,1H3
InChIKeyRPQHJLRPXFCSPQ-UHFFFAOYSA-N
XLogP5.57
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

hexyl benzoate
CID 23235
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of pentadecyl 1-oxidopyridin-1-ium-3-carboxylate (CID 54279257) is pentadecyl 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for pentadecyl 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for pentadecyl 1-oxidopyridin-1-ium-3-carboxylate is CCCCCCCCCCCCCCCOC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of pentadecyl 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is RPQHJLRPXFCSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)20-16-15-17-22(24)19-20/h15-17,19H,2-14,18H2,1H3.
What are the key properties of pentadecyl 1-oxidopyridin-1-ium-3-carboxylate?
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 349.52 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 54279257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).