(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride

C20H28ClNO — CID 174849581

IUPAC(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
SMILESCCC.C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C17H20NO.C3H8.ClH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-3-2;/h4-12H,13H2,1-3H3;3H2,1-2H3;1H/q+1;;/p-1
InChIKeyHYSVUHHYMCBSEW-UHFFFAOYSA-M
MW333.90 g/mol
LogP1.54
Rot. Bonds4

About (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride

(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride (PubChem CID 174849581) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
PubChem CID174849581
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
SMILESCCC.C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C17H20NO.C3H8.ClH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-3-2;/h4-12H,13H2,1-3H3;3H2,1-2H3;1H/q+1;;/p-1
InChIKeyHYSVUHHYMCBSEW-UHFFFAOYSA-M
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 51.54
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

(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
CID 173282660
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
benzyl(trimethyl)azanium;propanoate
CID 87903949
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 71667727
(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
CID 158276235
(4-carbonochloridoylphenyl)methyl-trimethylazanium
CID 59290041
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
CID 87882196
CID 87882196
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride?
The IUPAC name of (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride (CID 174849581) is (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride.
What is the SMILES notation for (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride?
The canonical SMILES for (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride is CCC.C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride?
The InChIKey is HYSVUHHYMCBSEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO.C3H8.ClH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-3-2;/h4-12H,13H2,1-3H3;3H2,1-2H3;1H/q+1;;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride?
(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride has a molecular weight of 333.90 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-trimethylazanium;propane;chloride is sourced from PubChem (CID 174849581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).