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

C28H45BrN2O2 — CID 6514881

IUPAC(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIInChI=1S/C28H44N2O2.BrH/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;1H/b19-17+,20-18+;
InChIKeySWXPHXAJGCVPTH-ZGWGUCJNSA-N
MW521.58 g/mol
LogP6.17
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;hydrobromide

(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide (PubChem CID 6514881) has the molecular formula C28H45BrN2O2 and a molecular weight of 521.58 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;hydrobromide.

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;hydrobromide
PubChem CID6514881
Molecular FormulaC28H45BrN2O2
Molecular Weight521.58 g/mol
Exact Mass520.27
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;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIInChI=1S/C28H44N2O2.BrH/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;1H/b19-17+,20-18+;
InChIKeySWXPHXAJGCVPTH-ZGWGUCJNSA-N
XLogP6.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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;hydrobromide?
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;hydrobromide (CID 6514881) is (E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide.
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;hydrobromide?
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;hydrobromide is 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;hydrobromide?
The InChIKey is SWXPHXAJGCVPTH-ZGWGUCJNSA-N. The full InChI is InChI=1S/C28H44N2O2.BrH/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;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;hydrobromide?
(E)-5-(diethylamino)-1-[4-[(E)-5-(diethylamino)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one;hydrobromide has a molecular weight of 521.58 g/mol, XLogP of 6.17, 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;hydrobromide is sourced from PubChem (CID 6514881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).