(3-benzoylphenyl)methyl-tributylazanium

C26H38NO+ — CID 100934899

IUPAC(3-benzoylphenyl)methyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)Cc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C26H38NO/c1-4-7-18-27(19-8-5-2,20-9-6-3)22-23-14-13-17-25(21-23)26(28)24-15-11-10-12-16-24/h10-17,21H,4-9,18-20,22H2,1-3H3/q+1
InChIKeyJXDHSNHOMDNWTP-UHFFFAOYSA-N
MW380.60 g/mol
LogP6.63
Rot. Bonds13

About (3-benzoylphenyl)methyl-tributylazanium

(3-benzoylphenyl)methyl-tributylazanium (PubChem CID 100934899) has the molecular formula C26H38NO+ and a molecular weight of 380.60 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl-tributylazanium.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl-tributylazanium
PubChem CID100934899
Molecular FormulaC26H38NO+
Molecular Weight380.60 g/mol
Exact Mass380.29
IUPAC Name(3-benzoylphenyl)methyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)Cc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C26H38NO/c1-4-7-18-27(19-8-5-2,20-9-6-3)22-23-14-13-17-25(21-23)26(28)24-15-11-10-12-16-24/h10-17,21H,4-9,18-20,22H2,1-3H3/q+1
InChIKeyJXDHSNHOMDNWTP-UHFFFAOYSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
benzyl(tributyl)azanium;(2-hydroxy-3-oxo-3-phenylpropyl)-trimethylazanium;dibromide;hydrobromide
CID 173222082
benzyl(triheptyl)azanium bromide
CID 88807131
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl-tributylazanium?
The IUPAC name of (3-benzoylphenyl)methyl-tributylazanium (CID 100934899) is (3-benzoylphenyl)methyl-tributylazanium.
What is the SMILES notation for (3-benzoylphenyl)methyl-tributylazanium?
The canonical SMILES for (3-benzoylphenyl)methyl-tributylazanium is CCCC[N+](CCCC)(CCCC)Cc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (3-benzoylphenyl)methyl-tributylazanium?
The InChIKey is JXDHSNHOMDNWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38NO/c1-4-7-18-27(19-8-5-2,20-9-6-3)22-23-14-13-17-25(21-23)26(28)24-15-11-10-12-16-24/h10-17,21H,4-9,18-20,22H2,1-3H3/q+1.
What are the key properties of (3-benzoylphenyl)methyl-tributylazanium?
(3-benzoylphenyl)methyl-tributylazanium has a molecular weight of 380.60 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl-tributylazanium is sourced from PubChem (CID 100934899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).