hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide

C26H48BrNO3 — CID 67301820

IUPAChexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)c1ccccc1O.[Br-]
InChIInChI=1S/C19H42N.C7H6O3.BrH/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);1H/q+1;;/p-1
InChIKeyWBLCTLOCAVOCRP-UHFFFAOYSA-M
MW502.58 g/mol
LogP4.27
Rot. Bonds16

About hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide

hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide (PubChem CID 67301820) has the molecular formula C26H48BrNO3 and a molecular weight of 502.58 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
PubChem CID67301820
Molecular FormulaC26H48BrNO3
Molecular Weight502.58 g/mol
Exact Mass501.28
IUPAC Namehexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)c1ccccc1O.[Br-]
InChIInChI=1S/C19H42N.C7H6O3.BrH/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);1H/q+1;;/p-1
InChIKeyWBLCTLOCAVOCRP-UHFFFAOYSA-M
XLogP4.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
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

docosane;2-hydroxybenzoic acid
CID 161423500
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
decane;phthalic acid
CID 158763790
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
sodium;2-hydroxybenzoic acid;octadecan-1-one
CID 174913816
butan-1-amine;2-hydroxybenzoic acid
CID 173067655
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide
CID 159457087
2-hydroxybenzoic acid;octyl nitrite
CID 160599086
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
CID 174944972

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide?
The IUPAC name of hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide (CID 67301820) is hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide.
What is the SMILES notation for hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide?
The canonical SMILES for hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)c1ccccc1O.[Br-].
What is the InChIKey of hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide?
The InChIKey is WBLCTLOCAVOCRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C7H6O3.BrH/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);1H/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide?
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide has a molecular weight of 502.58 g/mol, XLogP of 4.27, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide is sourced from PubChem (CID 67301820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).