5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium

C27H49NO3 — CID 70450565

IUPAC5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(C(=O)O)cc1[O-]
InChIInChI=1S/C19H42N.C8H8O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9/h5-19H2,1-4H3;2-4,9H,1H3,(H,10,11)/q+1;/p-1
InChIKeyIMBROPCBSQOQEF-UHFFFAOYSA-M
MW435.69 g/mol
LogP6.94
Rot. Bonds16

About 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium

5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium (PubChem CID 70450565) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Name5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium
PubChem CID70450565
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(C(=O)O)cc1[O-]
InChIInChI=1S/C19H42N.C8H8O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9/h5-19H2,1-4H3;2-4,9H,1H3,(H,10,11)/q+1;/p-1
InChIKeyIMBROPCBSQOQEF-UHFFFAOYSA-M
XLogP6.94
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 56.94
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(trimethyl)azanium;hydrate
CID 139053931
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
trimethyl(undecyl)azanium acetate
CID 174998472
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248

Frequently Asked Questions

What is the IUPAC name of 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium?
The IUPAC name of 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium (CID 70450565) is 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium.
What is the SMILES notation for 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium?
The canonical SMILES for 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C.Cc1ccc(C(=O)O)cc1[O-].
What is the InChIKey of 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium?
The InChIKey is IMBROPCBSQOQEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C8H8O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9/h5-19H2,1-4H3;2-4,9H,1H3,(H,10,11)/q+1;/p-1.
What are the key properties of 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium?
5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium has a molecular weight of 435.69 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-2-methylphenolate;hexadecyl(trimethyl)azanium is sourced from PubChem (CID 70450565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).