benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide

C27H32BrNO — CID 6434847

IUPACbenzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide
SMILESCC[N+](CC)(CCOc1ccc(/C=C/c2ccccc2)cc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C27H32NO.BrH/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24;/h5-20H,3-4,21-23H2,1-2H3;1H/q+1;/p-1/b16-15+;
InChIKeyFAYONKYSJFJACM-GEEYTBSJSA-M
MW466.46 g/mol
LogP3.30
Rot. Bonds10

About benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide

benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide (PubChem CID 6434847) has the molecular formula C27H32BrNO and a molecular weight of 466.46 g/mol. Its IUPAC name is benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide
PubChem CID6434847
Molecular FormulaC27H32BrNO
Molecular Weight466.46 g/mol
Exact Mass465.17
IUPAC Namebenzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide
SMILESCC[N+](CC)(CCOc1ccc(/C=C/c2ccccc2)cc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C27H32NO.BrH/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24;/h5-20H,3-4,21-23H2,1-2H3;1H/q+1;/p-1/b16-15+;
InChIKeyFAYONKYSJFJACM-GEEYTBSJSA-M
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide?
The IUPAC name of benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide (CID 6434847) is benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide.
What is the SMILES notation for benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide?
The canonical SMILES for benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide is CC[N+](CC)(CCOc1ccc(/C=C/c2ccccc2)cc1)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide?
The InChIKey is FAYONKYSJFJACM-GEEYTBSJSA-M. The full InChI is InChI=1S/C27H32NO.BrH/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24;/h5-20H,3-4,21-23H2,1-2H3;1H/q+1;/p-1/b16-15+;.
What are the key properties of benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide?
benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide has a molecular weight of 466.46 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium bromide is sourced from PubChem (CID 6434847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).