methyl-bis(3-oxo-3-phenylpropyl)azanium chloride

C19H22ClNO2 — CID 11067528

IUPACmethyl-bis(3-oxo-3-phenylpropyl)azanium chloride
SMILESC[NH+](CCC(=O)c1ccccc1)CCC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C19H21NO2.ClH/c1-20(14-12-18(21)16-8-4-2-5-9-16)15-13-19(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H
InChIKeyCJSBLVBMWYQMSS-UHFFFAOYSA-N
MW331.84 g/mol
LogP-0.95
Rot. Bonds8

About methyl-bis(3-oxo-3-phenylpropyl)azanium chloride

methyl-bis(3-oxo-3-phenylpropyl)azanium chloride (PubChem CID 11067528) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is methyl-bis(3-oxo-3-phenylpropyl)azanium chloride.

Molecular Properties

Compound Namemethyl-bis(3-oxo-3-phenylpropyl)azanium chloride
PubChem CID11067528
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Namemethyl-bis(3-oxo-3-phenylpropyl)azanium chloride
SMILESC[NH+](CCC(=O)c1ccccc1)CCC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C19H21NO2.ClH/c1-20(14-12-18(21)16-8-4-2-5-9-16)15-13-19(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H
InChIKeyCJSBLVBMWYQMSS-UHFFFAOYSA-N
XLogP-0.95
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylbutan-1-one
CID 10315
1-phenylheptane-1,6-dione
CID 11333176
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylpropan-1-one;zirconium
CID 173295106
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
methanethiol;1-phenylbutan-1-one
CID 143799522
(Z)-5-methyl-1-phenyloct-5-ene-1,7-dione
CID 135076285
ethane;1-phenylpentan-1-one
CID 143728184

Frequently Asked Questions

What is the IUPAC name of methyl-bis(3-oxo-3-phenylpropyl)azanium chloride?
The IUPAC name of methyl-bis(3-oxo-3-phenylpropyl)azanium chloride (CID 11067528) is methyl-bis(3-oxo-3-phenylpropyl)azanium chloride.
What is the SMILES notation for methyl-bis(3-oxo-3-phenylpropyl)azanium chloride?
The canonical SMILES for methyl-bis(3-oxo-3-phenylpropyl)azanium chloride is C[NH+](CCC(=O)c1ccccc1)CCC(=O)c1ccccc1.[Cl-].
What is the InChIKey of methyl-bis(3-oxo-3-phenylpropyl)azanium chloride?
The InChIKey is CJSBLVBMWYQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.ClH/c1-20(14-12-18(21)16-8-4-2-5-9-16)15-13-19(22)17-10-6-3-7-11-17;/h2-11H,12-15H2,1H3;1H.
What are the key properties of methyl-bis(3-oxo-3-phenylpropyl)azanium chloride?
methyl-bis(3-oxo-3-phenylpropyl)azanium chloride has a molecular weight of 331.84 g/mol, XLogP of -0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(3-oxo-3-phenylpropyl)azanium chloride is sourced from PubChem (CID 11067528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).