dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide

C15H20BrNOS — CID 134990158

IUPACdimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide
SMILESC[N+](C)(CCOc1ccccc1)Cc1cccs1.[Br-]
InChIInChI=1S/C15H20NOS.BrH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;/h3-9,12H,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyXKCAEBBRIASCCD-UHFFFAOYSA-M
MW342.30 g/mol
LogP0.41
Rot. Bonds6

About dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide

dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide (PubChem CID 134990158) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide.

Molecular Properties

Compound Namedimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide
PubChem CID134990158
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Namedimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide
SMILESC[N+](C)(CCOc1ccccc1)Cc1cccs1.[Br-]
InChIInChI=1S/C15H20NOS.BrH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;/h3-9,12H,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyXKCAEBBRIASCCD-UHFFFAOYSA-M
XLogP0.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide?
The IUPAC name of dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide (CID 134990158) is dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide.
What is the SMILES notation for dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide?
The canonical SMILES for dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide is C[N+](C)(CCOc1ccccc1)Cc1cccs1.[Br-].
What is the InChIKey of dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide?
The InChIKey is XKCAEBBRIASCCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NOS.BrH/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;/h3-9,12H,10-11,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide?
dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide has a molecular weight of 342.30 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium bromide is sourced from PubChem (CID 134990158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).