2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium

C27H49NO4 — CID 88674106

IUPAC2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(O)C(C)C.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H44NO.C7H6O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22)20(2)3;8-6-4-2-1-3-5(6)7(9)10/h20,22H,5-19H2,1-4H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyBZKIJPJZLDWZGF-UHFFFAOYSA-M
MW451.69 g/mol
LogP7.17
Rot. Bonds17

About 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium

2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium (PubChem CID 88674106) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium.

Molecular Properties

Compound Name2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
PubChem CID88674106
Molecular FormulaC27H49NO4
Molecular Weight451.69 g/mol
Exact Mass451.37
IUPAC Name2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(O)C(C)C.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H44NO.C7H6O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22)20(2)3;8-6-4-2-1-3-5(6)7(9)10/h20,22H,5-19H2,1-4H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyBZKIJPJZLDWZGF-UHFFFAOYSA-M
XLogP7.17
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-[methyl(dipentyl)azaniumyl]carbonylphenolate
CID 153435155
decane;phthalic acid
CID 158763790
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
2-carboxyphenolate;2-octadecylsulfanylethanamine
CID 54723991
sodium 3-carboxy-2-heptylphenolate
CID 101311071
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
CID 138399033
2-carboxyphenolate;ethane;methane
CID 158005371
copper bis(2-carboxyphenolate)
CID 54683201

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium?
The IUPAC name of 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium (CID 88674106) is 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium.
What is the SMILES notation for 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium?
The canonical SMILES for 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium is CCCCCCCCCCCCCCCC[N+](C)(O)C(C)C.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium?
The InChIKey is BZKIJPJZLDWZGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44NO.C7H6O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,22)20(2)3;8-6-4-2-1-3-5(6)7(9)10/h20,22H,5-19H2,1-4H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium?
2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium has a molecular weight of 451.69 g/mol, XLogP of 7.17, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium is sourced from PubChem (CID 88674106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).