3-benzyl-2-(trimethylazaniumyl)octanoate

C18H29NO2 — CID 122611683

IUPAC3-benzyl-2-(trimethylazaniumyl)octanoate
SMILESCCCCCC(Cc1ccccc1)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C18H29NO2/c1-5-6-8-13-16(14-15-11-9-7-10-12-15)17(18(20)21)19(2,3)4/h7,9-12,16-17H,5-6,8,13-14H2,1-4H3
InChIKeyBIQFUHXSKRYMDH-UHFFFAOYSA-N
MW291.43 g/mol
LogP2.25
Rot. Bonds9

About 3-benzyl-2-(trimethylazaniumyl)octanoate

3-benzyl-2-(trimethylazaniumyl)octanoate (PubChem CID 122611683) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 3-benzyl-2-(trimethylazaniumyl)octanoate.

Molecular Properties

Compound Name3-benzyl-2-(trimethylazaniumyl)octanoate
PubChem CID122611683
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name3-benzyl-2-(trimethylazaniumyl)octanoate
SMILESCCCCCC(Cc1ccccc1)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C18H29NO2/c1-5-6-8-13-16(14-15-11-9-7-10-12-15)17(18(20)21)19(2,3)4/h7,9-12,16-17H,5-6,8,13-14H2,1-4H3
InChIKeyBIQFUHXSKRYMDH-UHFFFAOYSA-N
XLogP2.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-2-(trimethylazaniumyl)octadecanoate
CID 122612971
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
3-benzyl-1-nitrononan-2-ol
CID 141435156
2-benzyldodecanoic acid
CID 14250629
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate
CID 158234953
2-phenyloctadecanoate
CID 22742145
1,1'-biphenyl;2-methyloctanoate
CID 22157313

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(trimethylazaniumyl)octanoate?
The IUPAC name of 3-benzyl-2-(trimethylazaniumyl)octanoate (CID 122611683) is 3-benzyl-2-(trimethylazaniumyl)octanoate.
What is the SMILES notation for 3-benzyl-2-(trimethylazaniumyl)octanoate?
The canonical SMILES for 3-benzyl-2-(trimethylazaniumyl)octanoate is CCCCCC(Cc1ccccc1)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-benzyl-2-(trimethylazaniumyl)octanoate?
The InChIKey is BIQFUHXSKRYMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-6-8-13-16(14-15-11-9-7-10-12-15)17(18(20)21)19(2,3)4/h7,9-12,16-17H,5-6,8,13-14H2,1-4H3.
What are the key properties of 3-benzyl-2-(trimethylazaniumyl)octanoate?
3-benzyl-2-(trimethylazaniumyl)octanoate has a molecular weight of 291.43 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(trimethylazaniumyl)octanoate is sourced from PubChem (CID 122611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).