dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide

C12H24BrNO2 — CID 88686669

IUPACdimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CCC.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-6-8-13(4,5)9-7-10-15-12(14)11(2)3;/h2,6-10H2,1,3-5H3;1H/q+1;/p-1
InChIKeyOCJAIHWNPCDMAP-UHFFFAOYSA-M
MW294.23 g/mol
LogP-1.01
Rot. Bonds7

About dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide

dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide (PubChem CID 88686669) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
PubChem CID88686669
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Namedimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CCC.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-6-8-13(4,5)9-7-10-15-12(14)11(2)3;/h2,6-10H2,1,3-5H3;1H/q+1;/p-1
InChIKeyOCJAIHWNPCDMAP-UHFFFAOYSA-M
XLogP-1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
dodecyl-dimethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azanium iodide
CID 118037814
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide (CID 88686669) is dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide is C=C(C)C(=O)OCCC[N+](C)(C)CCC.[Br-].
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide?
The InChIKey is OCJAIHWNPCDMAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.BrH/c1-6-8-13(4,5)9-7-10-15-12(14)11(2)3;/h2,6-10H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide?
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide has a molecular weight of 294.23 g/mol, XLogP of -1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide is sourced from PubChem (CID 88686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).