4-carboxyhexadecan-4-yl(trimethyl)azanium

C20H42NO2+ — CID 19607298

IUPAC4-carboxyhexadecan-4-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCC(CCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C20H41NO2/c1-6-8-9-10-11-12-13-14-15-16-18-20(17-7-2,19(22)23)21(3,4)5/h6-18H2,1-5H3/p+1
InChIKeyYJOGGOCZCLHGFA-UHFFFAOYSA-O
MW328.56 g/mol
LogP5.63
Rot. Bonds15

About 4-carboxyhexadecan-4-yl(trimethyl)azanium

4-carboxyhexadecan-4-yl(trimethyl)azanium (PubChem CID 19607298) has the molecular formula C20H42NO2+ and a molecular weight of 328.56 g/mol. Its IUPAC name is 4-carboxyhexadecan-4-yl(trimethyl)azanium.

Molecular Properties

Compound Name4-carboxyhexadecan-4-yl(trimethyl)azanium
PubChem CID19607298
Molecular FormulaC20H42NO2+
Molecular Weight328.56 g/mol
Exact Mass328.32
IUPAC Name4-carboxyhexadecan-4-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCC(CCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C20H41NO2/c1-6-8-9-10-11-12-13-14-15-16-18-20(17-7-2,19(22)23)21(3,4)5/h6-18H2,1-5H3/p+1
InChIKeyYJOGGOCZCLHGFA-UHFFFAOYSA-O
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
CID 87390525
4-carboxynon-1-en-4-yl(trimethyl)azanium
CID 87843000
2-hexyl-2-propylnonanoic acid
CID 25095857
ditert-butyl-(5-carboxynonan-5-yl)-methylazanium
CID 57126930
[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium
CID 21252729
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641

Frequently Asked Questions

What is the IUPAC name of 4-carboxyhexadecan-4-yl(trimethyl)azanium?
The IUPAC name of 4-carboxyhexadecan-4-yl(trimethyl)azanium (CID 19607298) is 4-carboxyhexadecan-4-yl(trimethyl)azanium.
What is the SMILES notation for 4-carboxyhexadecan-4-yl(trimethyl)azanium?
The canonical SMILES for 4-carboxyhexadecan-4-yl(trimethyl)azanium is CCCCCCCCCCCCC(CCC)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of 4-carboxyhexadecan-4-yl(trimethyl)azanium?
The InChIKey is YJOGGOCZCLHGFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41NO2/c1-6-8-9-10-11-12-13-14-15-16-18-20(17-7-2,19(22)23)21(3,4)5/h6-18H2,1-5H3/p+1.
What are the key properties of 4-carboxyhexadecan-4-yl(trimethyl)azanium?
4-carboxyhexadecan-4-yl(trimethyl)azanium has a molecular weight of 328.56 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyhexadecan-4-yl(trimethyl)azanium is sourced from PubChem (CID 19607298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).