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

C28H46Br2N2O2 — CID 6439217

IUPAC(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide
SMILESBr.Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIInChI=1S/C28H44N2O2.2BrH/c1-9-29(10-2)21-27(5,6)25(31)19-17-23-13-15-24(16-14-23)18-20-26(32)28(7,8)22-30(11-3)12-4;;/h13-20H,9-12,21-22H2,1-8H3;2*1H/b19-17+,20-18+;;
InChIKeySFNAZJOEZQFYCY-HLVWOLMTSA-N
MW602.50 g/mol
LogP6.74
Rot. Bonds14

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

(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide (PubChem CID 6439217) has the molecular formula C28H46Br2N2O2 and a molecular weight of 602.50 g/mol. Its IUPAC name is (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide.

Molecular Properties

Compound Name(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide
PubChem CID6439217
Molecular FormulaC28H46Br2N2O2
Molecular Weight602.50 g/mol
Exact Mass600.19
IUPAC Name(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide
SMILESBr.Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIInChI=1S/C28H44N2O2.2BrH/c1-9-29(10-2)21-27(5,6)25(31)19-17-23-13-15-24(16-14-23)18-20-26(32)28(7,8)22-30(11-3)12-4;;/h13-20H,9-12,21-22H2,1-8H3;2*1H/b19-17+,20-18+;;
InChIKeySFNAZJOEZQFYCY-HLVWOLMTSA-N
XLogP6.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
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
(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
(E)-1-[4-[(E)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpent-1-enyl]phenyl]-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrobromide
CID 5386918

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide?
The IUPAC name of (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide (CID 6439217) is (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide.
What is the SMILES notation for (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide?
The canonical SMILES for (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide is Br.Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1.
What is the InChIKey of (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide?
The InChIKey is SFNAZJOEZQFYCY-HLVWOLMTSA-N. The full InChI is InChI=1S/C28H44N2O2.2BrH/c1-9-29(10-2)21-27(5,6)25(31)19-17-23-13-15-24(16-14-23)18-20-26(32)28(7,8)22-30(11-3)12-4;;/h13-20H,9-12,21-22H2,1-8H3;2*1H/b19-17+,20-18+;;.
What are the key properties of (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide?
(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide has a molecular weight of 602.50 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;dihydrobromide is sourced from PubChem (CID 6439217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).