5-carboxypentyl-icosyl-dimethylazanium bromide

C28H58BrNO2 — CID 88762606

IUPAC5-carboxypentyl-icosyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(=O)O.[Br-]
InChIInChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29(2,3)27-24-21-22-25-28(30)31;/h4-27H2,1-3H3;1H
InChIKeyPXQAEJFDFJUJGS-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.75
Rot. Bonds25

About 5-carboxypentyl-icosyl-dimethylazanium bromide

5-carboxypentyl-icosyl-dimethylazanium bromide (PubChem CID 88762606) has the molecular formula C28H58BrNO2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 5-carboxypentyl-icosyl-dimethylazanium bromide.

Molecular Properties

Compound Name5-carboxypentyl-icosyl-dimethylazanium bromide
PubChem CID88762606
Molecular FormulaC28H58BrNO2
Molecular Weight520.68 g/mol
Exact Mass519.37
IUPAC Name5-carboxypentyl-icosyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(=O)O.[Br-]
InChIInChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29(2,3)27-24-21-22-25-28(30)31;/h4-27H2,1-3H3;1H
InChIKeyPXQAEJFDFJUJGS-UHFFFAOYSA-N
XLogP5.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.75
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

3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
CID 87085873
CID 87085873
CID 131879408
CID 131879408
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
2-carboxyethyl-dimethyl-octylazanium perchlorate
CID 139824414
acetic acid;didecyl(dimethyl)azanium
CID 87374171
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 5-carboxypentyl-icosyl-dimethylazanium bromide?
The IUPAC name of 5-carboxypentyl-icosyl-dimethylazanium bromide (CID 88762606) is 5-carboxypentyl-icosyl-dimethylazanium bromide.
What is the SMILES notation for 5-carboxypentyl-icosyl-dimethylazanium bromide?
The canonical SMILES for 5-carboxypentyl-icosyl-dimethylazanium bromide is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC(=O)O.[Br-].
What is the InChIKey of 5-carboxypentyl-icosyl-dimethylazanium bromide?
The InChIKey is PXQAEJFDFJUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29(2,3)27-24-21-22-25-28(30)31;/h4-27H2,1-3H3;1H.
What are the key properties of 5-carboxypentyl-icosyl-dimethylazanium bromide?
5-carboxypentyl-icosyl-dimethylazanium bromide has a molecular weight of 520.68 g/mol, XLogP of 5.75, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxypentyl-icosyl-dimethylazanium bromide is sourced from PubChem (CID 88762606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).