hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride

C35H74ClNO2 — CID 87402341

IUPAChexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H42N.C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h5-19H2,1-4H3;2-15H2,1H3,(H,17,18);1H/q+1;;/p-1
InChIKeyUKQOEOQOCWUSTG-UHFFFAOYSA-M
MW576.44 g/mol
LogP8.73
Rot. Bonds29

About hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride

hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride (PubChem CID 87402341) has the molecular formula C35H74ClNO2 and a molecular weight of 576.44 g/mol. Its IUPAC name is hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Namehexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
PubChem CID87402341
Molecular FormulaC35H74ClNO2
Molecular Weight576.44 g/mol
Exact Mass575.54
IUPAC Namehexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H42N.C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h5-19H2,1-4H3;2-15H2,1H3,(H,17,18);1H/q+1;;/p-1
InChIKeyUKQOEOQOCWUSTG-UHFFFAOYSA-M
XLogP8.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 58.73
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

hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
6-carboxyhexyl(trimethyl)azanium
CID 70691026
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
CID 87085873
CID 87085873
CID 131879408
CID 131879408
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride?
The IUPAC name of hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride (CID 87402341) is hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride.
What is the SMILES notation for hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride?
The canonical SMILES for hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride?
The InChIKey is UKQOEOQOCWUSTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h5-19H2,1-4H3;2-15H2,1H3,(H,17,18);1H/q+1;;/p-1.
What are the key properties of hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride?
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride has a molecular weight of 576.44 g/mol, XLogP of 8.73, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride is sourced from PubChem (CID 87402341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).