butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide

C30H38BrNO — CID 11547961

IUPACbutyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide
SMILESCCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C30H38NO.BrH/c1-5-7-22-31(3,4)23-24-32-28-20-18-27(19-21-28)30(26-16-12-9-13-17-26)29(6-2)25-14-10-8-11-15-25;/h8-21H,5-7,22-24H2,1-4H3;1H/q+1;/p-1/b30-29-;
InChIKeyXHYMZYZWHWNTMN-DHKWPOFJSA-M
MW508.54 g/mol
LogP4.32
Rot. Bonds11

About butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide

butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide (PubChem CID 11547961) has the molecular formula C30H38BrNO and a molecular weight of 508.54 g/mol. Its IUPAC name is butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Namebutyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide
PubChem CID11547961
Molecular FormulaC30H38BrNO
Molecular Weight508.54 g/mol
Exact Mass507.21
IUPAC Namebutyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide
SMILESCCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C30H38NO.BrH/c1-5-7-22-31(3,4)23-24-32-28-20-18-27(19-21-28)30(26-16-12-9-13-17-26)29(6-2)25-14-10-8-11-15-25;/h8-21H,5-7,22-24H2,1-4H3;1H/q+1;/p-1/b30-29-;
InChIKeyXHYMZYZWHWNTMN-DHKWPOFJSA-M
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.32
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 butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide?
The IUPAC name of butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide (CID 11547961) is butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide.
What is the SMILES notation for butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide?
The canonical SMILES for butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide is CCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide?
The InChIKey is XHYMZYZWHWNTMN-DHKWPOFJSA-M. The full InChI is InChI=1S/C30H38NO.BrH/c1-5-7-22-31(3,4)23-24-32-28-20-18-27(19-21-28)30(26-16-12-9-13-17-26)29(6-2)25-14-10-8-11-15-25;/h8-21H,5-7,22-24H2,1-4H3;1H/q+1;/p-1/b30-29-;.
What are the key properties of butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide?
butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide has a molecular weight of 508.54 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 11547961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).