hexyl(trimethyl)azanium;pentanoic acid

C14H32NO2+ — CID 87857161

IUPAChexyl(trimethyl)azanium;pentanoic acid
SMILESCCCCC(=O)O.CCCCCC[N+](C)(C)C
InChIInChI=1S/C9H22N.C5H10O2/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5(6)7/h5-9H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;
InChIKeyJFYHVUKLADUULD-UHFFFAOYSA-N
MW246.41 g/mol
LogP3.53
Rot. Bonds8

About hexyl(trimethyl)azanium;pentanoic acid

hexyl(trimethyl)azanium;pentanoic acid (PubChem CID 87857161) has the molecular formula C14H32NO2+ and a molecular weight of 246.41 g/mol. Its IUPAC name is hexyl(trimethyl)azanium;pentanoic acid.

Molecular Properties

Compound Namehexyl(trimethyl)azanium;pentanoic acid
PubChem CID87857161
Molecular FormulaC14H32NO2+
Molecular Weight246.41 g/mol
Exact Mass246.24
IUPAC Namehexyl(trimethyl)azanium;pentanoic acid
SMILESCCCCC(=O)O.CCCCCC[N+](C)(C)C
InChIInChI=1S/C9H22N.C5H10O2/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5(6)7/h5-9H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;
InChIKeyJFYHVUKLADUULD-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.41
LogP ≤ 53.53
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'}

Analyze hexyl(trimethyl)azanium;pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
6-carboxyhexyl(trimethyl)azanium
CID 70691026
icosane;pentanoic acid
CID 159151393
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
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
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
decanoic acid
CID 173247116

Frequently Asked Questions

What is the IUPAC name of hexyl(trimethyl)azanium;pentanoic acid?
The IUPAC name of hexyl(trimethyl)azanium;pentanoic acid (CID 87857161) is hexyl(trimethyl)azanium;pentanoic acid.
What is the SMILES notation for hexyl(trimethyl)azanium;pentanoic acid?
The canonical SMILES for hexyl(trimethyl)azanium;pentanoic acid is CCCCC(=O)O.CCCCCC[N+](C)(C)C.
What is the InChIKey of hexyl(trimethyl)azanium;pentanoic acid?
The InChIKey is JFYHVUKLADUULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N.C5H10O2/c1-5-6-7-8-9-10(2,3)4;1-2-3-4-5(6)7/h5-9H2,1-4H3;2-4H2,1H3,(H,6,7)/q+1;.
What are the key properties of hexyl(trimethyl)azanium;pentanoic acid?
hexyl(trimethyl)azanium;pentanoic acid has a molecular weight of 246.41 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(trimethyl)azanium;pentanoic acid is sourced from PubChem (CID 87857161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).