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

C24H39BrClNO2 — CID 6526575

IUPAC[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C24H39BrNO2.ClH/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;1H/q+1;/p-1/b21-16+;
InChIKeyHTTLSJCWYKRQPF-JEBHESKQSA-M
MW488.94 g/mol
LogP3.31
Rot. Bonds14

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

[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride (PubChem CID 6526575) has the molecular formula C24H39BrClNO2 and a molecular weight of 488.94 g/mol. Its IUPAC name is [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride.

Molecular Properties

Compound Name[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
PubChem CID6526575
Molecular FormulaC24H39BrClNO2
Molecular Weight488.94 g/mol
Exact Mass487.19
IUPAC Name[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C24H39BrNO2.ClH/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;1H/q+1;/p-1/b21-16+;
InChIKeyHTTLSJCWYKRQPF-JEBHESKQSA-M
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.31
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
CID 6434708
(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
CID 6434710
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
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
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 20840535
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
CID 156699850

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride?
The IUPAC name of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride (CID 6526575) is [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride.
What is the SMILES notation for [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride?
The canonical SMILES for [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride is CCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)Cc1ccccc1Br.[Cl-].
What is the InChIKey of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride?
The InChIKey is HTTLSJCWYKRQPF-JEBHESKQSA-M. The full InChI is InChI=1S/C24H39BrNO2.ClH/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;1H/q+1;/p-1/b21-16+;.
What are the key properties of [(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride?
[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride has a molecular weight of 488.94 g/mol, XLogP of 3.31, 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 chloride is sourced from PubChem (CID 6526575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).