benzyl(trimethyl)azanium;hexanoic acid

C16H28NO2+ — CID 71445176

IUPACbenzyl(trimethyl)azanium;hexanoic acid
SMILESCCCCCC(=O)O.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C6H12O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4-5-6(7)8/h4-8H,9H2,1-3H3;2-5H2,1H3,(H,7,8)/q+1;
InChIKeyYTHBNWUJUPLAFV-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.54
Rot. Bonds6

About benzyl(trimethyl)azanium;hexanoic acid

benzyl(trimethyl)azanium;hexanoic acid (PubChem CID 71445176) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;hexanoic acid.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;hexanoic acid
PubChem CID71445176
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Namebenzyl(trimethyl)azanium;hexanoic acid
SMILESCCCCCC(=O)O.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C6H12O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4-5-6(7)8/h4-8H,9H2,1-3H3;2-5H2,1H3,(H,7,8)/q+1;
InChIKeyYTHBNWUJUPLAFV-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.54
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

pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
benzyl-icosanoyl-dimethylazanium
CID 88833236
benzyl-dimethyl-tetradecanoylazanium
CID 88833628
benzyl-dimethyl-undecanoylazanium
CID 88833769
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
benzyl(trimethyl)azanium;propanoate
CID 87903949
heptanoic acid;methane;phenylmethanamine
CID 158877001
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
cobalt;octanoic acid;1,2-xylene
CID 175075701
CID 131879408
CID 131879408

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;hexanoic acid?
The IUPAC name of benzyl(trimethyl)azanium;hexanoic acid (CID 71445176) is benzyl(trimethyl)azanium;hexanoic acid.
What is the SMILES notation for benzyl(trimethyl)azanium;hexanoic acid?
The canonical SMILES for benzyl(trimethyl)azanium;hexanoic acid is CCCCCC(=O)O.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;hexanoic acid?
The InChIKey is YTHBNWUJUPLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C6H12O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3-4-5-6(7)8/h4-8H,9H2,1-3H3;2-5H2,1H3,(H,7,8)/q+1;.
What are the key properties of benzyl(trimethyl)azanium;hexanoic acid?
benzyl(trimethyl)azanium;hexanoic acid has a molecular weight of 266.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;hexanoic acid is sourced from PubChem (CID 71445176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).