[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide

C15H30BrNO3 — CID 140876270

IUPAC[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
SMILESC=C(C)C(=O)OCCCCCCC(O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C15H30NO3.BrH/c1-13(2)15(18)19-11-9-7-6-8-10-14(17)12-16(3,4)5;/h14,17H,1,6-12H2,2-5H3;1H/q+1;/p-1
InChIKeyZRGODBRKVLCGQB-UHFFFAOYSA-M
MW352.31 g/mol
LogP-0.87
Rot. Bonds10

About [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide

[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide (PubChem CID 140876270) has the molecular formula C15H30BrNO3 and a molecular weight of 352.31 g/mol. Its IUPAC name is [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
PubChem CID140876270
Molecular FormulaC15H30BrNO3
Molecular Weight352.31 g/mol
Exact Mass351.14
IUPAC Name[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
SMILESC=C(C)C(=O)OCCCCCCC(O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C15H30NO3.BrH/c1-13(2)15(18)19-11-9-7-6-8-10-14(17)12-16(3,4)5;/h14,17H,1,6-12H2,2-5H3;1H/q+1;/p-1
InChIKeyZRGODBRKVLCGQB-UHFFFAOYSA-M
XLogP-0.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide
CID 121293506
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
6-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)hexanoate
CID 122613583
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide?
The IUPAC name of [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide (CID 140876270) is [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide.
What is the SMILES notation for [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide?
The canonical SMILES for [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide is C=C(C)C(=O)OCCCCCCC(O)C[N+](C)(C)C.[Br-].
What is the InChIKey of [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide?
The InChIKey is ZRGODBRKVLCGQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30NO3.BrH/c1-13(2)15(18)19-11-9-7-6-8-10-14(17)12-16(3,4)5;/h14,17H,1,6-12H2,2-5H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide?
[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide has a molecular weight of 352.31 g/mol, XLogP of -0.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide is sourced from PubChem (CID 140876270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).