2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate

C26H49NO4 — CID 139053931

IUPAC2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C19H42N.C7H6O3.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;/h5-19H2,1-4H3;1-4,8H,(H,9,10);1H2/q+1;;/p-1
InChIKeyHHKFBCCDUNHWDY-UHFFFAOYSA-M
MW439.68 g/mol
LogP5.81
Rot. Bonds16

About 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate

2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate (PubChem CID 139053931) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate.

Molecular Properties

Compound Name2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
PubChem CID139053931
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Name2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C19H42N.C7H6O3.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;/h5-19H2,1-4H3;1-4,8H,(H,9,10);1H2/q+1;;/p-1
InChIKeyHHKFBCCDUNHWDY-UHFFFAOYSA-M
XLogP5.81
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 55.81
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_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
CID 88674106
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
2-[methyl(dipentyl)azaniumyl]carbonylphenolate
CID 153435155
lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230
2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
CID 70601958
decane;phthalic acid
CID 158763790
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
CID 54724027
2-carboxyphenolate;2-octadecylsulfanylethanamine
CID 54723991
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate?
The IUPAC name of 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate (CID 139053931) is 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate.
What is the SMILES notation for 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate?
The canonical SMILES for 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate is CCCCCCCCCCCCCCCC[N+](C)(C)C.O.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate?
The InChIKey is HHKFBCCDUNHWDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C7H6O3.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;8-6-4-2-1-3-5(6)7(9)10;/h5-19H2,1-4H3;1-4,8H,(H,9,10);1H2/q+1;;/p-1.
What are the key properties of 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate?
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate has a molecular weight of 439.68 g/mol, XLogP of 5.81, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate is sourced from PubChem (CID 139053931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).