benzoyl-dibutyl-(carboxymethyl)azanium

C17H26NO3+ — CID 87076106

IUPACbenzoyl-dibutyl-(carboxymethyl)azanium
SMILESCCCC[N+](CCCC)(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-12-18(13-6-4-2,14-16(19)20)17(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3/p+1
InChIKeyHALMXXKZYGGLNF-UHFFFAOYSA-O
MW292.40 g/mol
LogP3.33
Rot. Bonds9

About benzoyl-dibutyl-(carboxymethyl)azanium

benzoyl-dibutyl-(carboxymethyl)azanium (PubChem CID 87076106) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is benzoyl-dibutyl-(carboxymethyl)azanium.

Molecular Properties

Compound Namebenzoyl-dibutyl-(carboxymethyl)azanium
PubChem CID87076106
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Namebenzoyl-dibutyl-(carboxymethyl)azanium
SMILESCCCC[N+](CCCC)(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-12-18(13-6-4-2,14-16(19)20)17(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3/p+1
InChIKeyHALMXXKZYGGLNF-UHFFFAOYSA-O
XLogP3.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzoyl(triethyl)azanium bromide
CID 12641945
ethane;1-phenylpentan-1-one
CID 143728184
hexane;1-phenylethanone
CID 160797049
tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
CID 141320241
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
CID 159524778
1,1-diphenylhept-1-en-3-one
CID 69091035
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
benzamide;hexanoic acid
CID 19438402
1-phenylnonane-1,4-dione
CID 570990

Frequently Asked Questions

What is the IUPAC name of benzoyl-dibutyl-(carboxymethyl)azanium?
The IUPAC name of benzoyl-dibutyl-(carboxymethyl)azanium (CID 87076106) is benzoyl-dibutyl-(carboxymethyl)azanium.
What is the SMILES notation for benzoyl-dibutyl-(carboxymethyl)azanium?
The canonical SMILES for benzoyl-dibutyl-(carboxymethyl)azanium is CCCC[N+](CCCC)(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of benzoyl-dibutyl-(carboxymethyl)azanium?
The InChIKey is HALMXXKZYGGLNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO3/c1-3-5-12-18(13-6-4-2,14-16(19)20)17(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3/p+1.
What are the key properties of benzoyl-dibutyl-(carboxymethyl)azanium?
benzoyl-dibutyl-(carboxymethyl)azanium has a molecular weight of 292.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl-dibutyl-(carboxymethyl)azanium is sourced from PubChem (CID 87076106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).