nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate

C36H66NO2+ — CID 11734566

IUPACnonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C36H66NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(39-36(38)34-30-32-37(3)33-31-34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33,35H,4-29H2,1-3H3/q+1
InChIKeyHVDCNYCUJMNAKT-UHFFFAOYSA-N
MW544.93 g/mol
LogP11.22
Rot. Bonds28

About nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate

nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate (PubChem CID 11734566) has the molecular formula C36H66NO2+ and a molecular weight of 544.93 g/mol. Its IUPAC name is nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namenonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
PubChem CID11734566
Molecular FormulaC36H66NO2+
Molecular Weight544.93 g/mol
Exact Mass544.51
IUPAC Namenonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C36H66NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(39-36(38)34-30-32-37(3)33-31-34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33,35H,4-29H2,1-3H3/q+1
InChIKeyHVDCNYCUJMNAKT-UHFFFAOYSA-N
XLogP11.22
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecan-5-yl 4-bromobenzoate
CID 603242
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
decan-4-yl benzoate
CID 13141769
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
octan-3-yl benzoate
CID 12820016
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500

Frequently Asked Questions

What is the IUPAC name of nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate?
The IUPAC name of nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate (CID 11734566) is nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate?
The canonical SMILES for nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)c1cc[n+](C)cc1.
What is the InChIKey of nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate?
The InChIKey is HVDCNYCUJMNAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(39-36(38)34-30-32-37(3)33-31-34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33,35H,4-29H2,1-3H3/q+1.
What are the key properties of nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate?
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate has a molecular weight of 544.93 g/mol, XLogP of 11.22, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 11734566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).