(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide

C24H37BrN2O2 — CID 5386916

IUPAC(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide
SMILESBr.CN(C)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(C)C)cc1
InChIInChI=1S/C24H36N2O2.BrH/c1-23(2,17-25(5)6)21(27)15-13-19-9-11-20(12-10-19)14-16-22(28)24(3,4)18-26(7)8;/h9-16H,17-18H2,1-8H3;1H/b15-13+,16-14+;
InChIKeyLLCNJTVMQKSHEB-ACJWTMPUSA-N
MW465.48 g/mol
LogP4.60
Rot. Bonds10

About (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide

(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide (PubChem CID 5386916) has the molecular formula C24H37BrN2O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide
PubChem CID5386916
Molecular FormulaC24H37BrN2O2
Molecular Weight465.48 g/mol
Exact Mass464.20
IUPAC Name(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide
SMILESBr.CN(C)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(C)C)cc1
InChIInChI=1S/C24H36N2O2.BrH/c1-23(2,17-25(5)6)21(27)15-13-19-9-11-20(12-10-19)14-16-22(28)24(3,4)18-26(7)8;/h9-16H,17-18H2,1-8H3;1H/b15-13+,16-14+;
InChIKeyLLCNJTVMQKSHEB-ACJWTMPUSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide with MolForge

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Related Compounds

1-Penten-3-one, 5-(dimethylamino)-1-phenyl-, hydrochloride
CID 6439846
1-Penten-3-one,1'-(1,4-phenylene)bis[5-(diethylamino)-4,4-dimethyl-, dihydrobromide
CID 6514881
(E)-5-(diethylamino)-1-phenylpent-1-en-3-one;hydrochloride
CID 6519127
NC 758
CID 6439217
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrochloride
CID 45261875
5-Dimethylamino-1-phenyl-1-penten-3-one
CID 5473575
trimethyl-[(E)-3-oxo-5-phenylpent-4-enyl]azanium iodide
CID 12842155
Propiophenone, 2,2-dimethyl-3-(dimethylamino)-4'-hexyl-
CID 114346
1-Penten-3-one, 5-(dimethylamino)-4-((dimethylamino)methyl)-1-phenyl-, dihydrochloride, (E)-
CID 6366590
1-Penten-3-one, 5-(dimethylamino)-4-((dimethylamino)methyl)-1-(4-methylphenyl)-, dihydrochloride, (E)-
CID 24840961
trimethyl-[(E)-2-methyl-3-oxo-5-phenylpent-4-enyl]azanium iodide
CID 13912050
[(E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enyl]-trimethylazanium iodide
CID 44357620

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide (CID 5386916) is (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide is Br.CN(C)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(C)C)cc1.
What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide?
The InChIKey is LLCNJTVMQKSHEB-ACJWTMPUSA-N. The full InChI is InChI=1S/C24H36N2O2.BrH/c1-23(2,17-25(5)6)21(27)15-13-19-9-11-20(12-10-19)14-16-22(28)24(3,4)18-26(7)8;/h9-16H,17-18H2,1-8H3;1H/b15-13+,16-14+;.
What are the key properties of (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide?
(E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide has a molecular weight of 465.48 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[4-[(E)-5-(dimethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide is sourced from PubChem (CID 5386916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).