17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide

C25H44BrNO — CID 175178049

IUPAC17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
SMILESBr.CN(C)CCCCCCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C25H43NO.BrH/c1-26(2)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-25(27)24-20-16-15-17-21-24;/h15-17,20-21H,3-14,18-19,22-23H2,1-2H3;1H
InChIKeyQXUCIUFUHJGXGR-UHFFFAOYSA-N
MW454.54 g/mol
LogP7.86
Rot. Bonds18

About 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide

17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide (PubChem CID 175178049) has the molecular formula C25H44BrNO and a molecular weight of 454.54 g/mol. Its IUPAC name is 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide.

Molecular Properties

Compound Name17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
PubChem CID175178049
Molecular FormulaC25H44BrNO
Molecular Weight454.54 g/mol
Exact Mass453.26
IUPAC Name17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
SMILESBr.CN(C)CCCCCCCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C25H43NO.BrH/c1-26(2)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-25(27)24-20-16-15-17-21-24;/h15-17,20-21H,3-14,18-19,22-23H2,1-2H3;1H
InChIKeyQXUCIUFUHJGXGR-UHFFFAOYSA-N
XLogP7.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,15-diphenylpentadecane-1,15-dione
CID 159981687
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
N,N-dimethyl-8-oxo-8-phenyloctanamide
CID 58982119
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
4-[cyclopropyl(methyl)amino]-1-phenylbutan-1-one
CID 43792894
1-phenylheptane-1,6-dione
CID 11333176
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
18-methyl-1-phenylnonadecan-1-one
CID 141198244

Frequently Asked Questions

What is the IUPAC name of 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide?
The IUPAC name of 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide (CID 175178049) is 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide.
What is the SMILES notation for 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide?
The canonical SMILES for 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide is Br.CN(C)CCCCCCCCCCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide?
The InChIKey is QXUCIUFUHJGXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO.BrH/c1-26(2)23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-25(27)24-20-16-15-17-21-24;/h15-17,20-21H,3-14,18-19,22-23H2,1-2H3;1H.
What are the key properties of 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide?
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide has a molecular weight of 454.54 g/mol, XLogP of 7.86, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide is sourced from PubChem (CID 175178049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).