benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C15H22BrNO2 — CID 44542864

IUPACbenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C15H22NO2.BrH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyAJVIGYSWIQOVGW-UHFFFAOYSA-M
MW328.25 g/mol
LogP-0.61
Rot. Bonds6

About benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 44542864) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID44542864
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namebenzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C15H22NO2.BrH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyAJVIGYSWIQOVGW-UHFFFAOYSA-M
XLogP-0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 44542864) is benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is AJVIGYSWIQOVGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.BrH/c1-13(2)15(17)18-11-10-16(3,4)12-14-8-6-5-7-9-14;/h5-9H,1,10-12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 328.25 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 44542864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).