[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium

C24H39BrNO2+ — CID 6434708

IUPAC[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium
SMILESCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br
InChIInChI=1S/C24H39BrNO2/c1-5-8-9-10-13-18-28-24(27)20-26(6-2,7-3)17-16-21(4)19-22-14-11-12-15-23(22)25/h11-12,14-16H,5-10,13,17-20H2,1-4H3/q+1/b21-16+
InChIKeyDSYPPXUTWVWWLS-LTGZKZEYSA-N
MW453.49 g/mol
LogP6.31
Rot. Bonds14

About [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium

[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium (PubChem CID 6434708) has the molecular formula C24H39BrNO2+ and a molecular weight of 453.49 g/mol. Its IUPAC name is [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium
PubChem CID6434708
Molecular FormulaC24H39BrNO2+
Molecular Weight453.49 g/mol
Exact Mass452.22
IUPAC Name[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium
SMILESCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br
InChIInChI=1S/C24H39BrNO2/c1-5-8-9-10-13-18-28-24(27)20-26(6-2,7-3)17-16-21(4)19-22-14-11-12-15-23(22)25/h11-12,14-16H,5-10,13,17-20H2,1-4H3/q+1/b21-16+
InChIKeyDSYPPXUTWVWWLS-LTGZKZEYSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
CID 6526575
(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
CID 6434710
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
(2-dodecoxy-2-oxoethyl)-tris(2-hydroxyethyl)azanium
CID 100972951
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium?
The IUPAC name of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium (CID 6434708) is [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium.
What is the SMILES notation for [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium?
The canonical SMILES for [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium is CCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br.
What is the InChIKey of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium?
The InChIKey is DSYPPXUTWVWWLS-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H39BrNO2/c1-5-8-9-10-13-18-28-24(27)20-26(6-2,7-3)17-16-21(4)19-22-14-11-12-15-23(22)25/h11-12,14-16H,5-10,13,17-20H2,1-4H3/q+1/b21-16+.
What are the key properties of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium?
[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium has a molecular weight of 453.49 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium is sourced from PubChem (CID 6434708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).