2-carboxyphenolate;1-hexadecylpyridin-1-ium

C28H43NO3 — CID 54725382

IUPAC2-carboxyphenolate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C21H38N.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-6-4-2-1-3-5(6)7(9)10/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyUKAPYNPLXZAGQD-UHFFFAOYSA-M
MW441.66 g/mol
LogP6.91
Rot. Bonds16

About 2-carboxyphenolate;1-hexadecylpyridin-1-ium

2-carboxyphenolate;1-hexadecylpyridin-1-ium (PubChem CID 54725382) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-carboxyphenolate;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name2-carboxyphenolate;1-hexadecylpyridin-1-ium
PubChem CID54725382
Molecular FormulaC28H43NO3
Molecular Weight441.66 g/mol
Exact Mass441.32
IUPAC Name2-carboxyphenolate;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C21H38N.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-6-4-2-1-3-5(6)7(9)10/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyUKAPYNPLXZAGQD-UHFFFAOYSA-M
XLogP6.91
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1-hexadecylpyridin-1-ium?
The IUPAC name of 2-carboxyphenolate;1-hexadecylpyridin-1-ium (CID 54725382) is 2-carboxyphenolate;1-hexadecylpyridin-1-ium.
What is the SMILES notation for 2-carboxyphenolate;1-hexadecylpyridin-1-ium?
The canonical SMILES for 2-carboxyphenolate;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1-hexadecylpyridin-1-ium?
The InChIKey is UKAPYNPLXZAGQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-6-4-2-1-3-5(6)7(9)10/h15,17-18,20-21H,2-14,16,19H2,1H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;1-hexadecylpyridin-1-ium?
2-carboxyphenolate;1-hexadecylpyridin-1-ium has a molecular weight of 441.66 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 54725382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).