benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide

C17H26BrNO2 — CID 142712837

IUPACbenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
SMILESC=C(C)C(=O)OC(CCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H26NO2.BrH/c1-6-10-16(20-17(19)14(2)3)18(4,5)13-15-11-8-7-9-12-15;/h7-9,11-12,16H,2,6,10,13H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPFKMBMQKYURQKD-UHFFFAOYSA-M
MW356.30 g/mol
LogP0.51
Rot. Bonds7

About benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide (PubChem CID 142712837) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
PubChem CID142712837
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Namebenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
SMILESC=C(C)C(=O)OC(CCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C17H26NO2.BrH/c1-6-10-16(20-17(19)14(2)3)18(4,5)13-15-11-8-7-9-12-15;/h7-9,11-12,16H,2,6,10,13H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPFKMBMQKYURQKD-UHFFFAOYSA-M
XLogP0.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide?
The IUPAC name of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide (CID 142712837) is benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide.
What is the SMILES notation for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide?
The canonical SMILES for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide is C=C(C)C(=O)OC(CCC)[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide?
The InChIKey is PFKMBMQKYURQKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO2.BrH/c1-6-10-16(20-17(19)14(2)3)18(4,5)13-15-11-8-7-9-12-15;/h7-9,11-12,16H,2,6,10,13H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide?
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide has a molecular weight of 356.30 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide is sourced from PubChem (CID 142712837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).