decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C18H36BrNO2 — CID 166790156

IUPACdecyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C18H36NO2.BrH/c1-7-8-9-10-11-12-13-14-15-19(5,6)17(4)21-18(20)16(2)3;/h17H,2,7-15H2,1,3-6H3;1H/q+1;/p-1
InChIKeyVYAJFADOKBAOPF-UHFFFAOYSA-M
MW378.40 g/mol
LogP1.67
Rot. Bonds12

About decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 166790156) has the molecular formula C18H36BrNO2 and a molecular weight of 378.40 g/mol. Its IUPAC name is decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namedecyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID166790156
Molecular FormulaC18H36BrNO2
Molecular Weight378.40 g/mol
Exact Mass377.19
IUPAC Namedecyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C18H36NO2.BrH/c1-7-8-9-10-11-12-13-14-15-19(5,6)17(4)21-18(20)16(2)3;/h17H,2,7-15H2,1,3-6H3;1H/q+1;/p-1
InChIKeyVYAJFADOKBAOPF-UHFFFAOYSA-M
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-tetradecylazanium
CID 175070696
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
1-methoxyethyl-dimethyl-tetradecylazanium;2-methylprop-2-enoate
CID 175573015
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 161228448
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
butyl-dimethyl-(2-methylprop-2-enoyloxy)azanium bromide
CID 87218117

Frequently Asked Questions

What is the IUPAC name of decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 166790156) is decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OC(C)[N+](C)(C)CCCCCCCCCC.[Br-].
What is the InChIKey of decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is VYAJFADOKBAOPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36NO2.BrH/c1-7-8-9-10-11-12-13-14-15-19(5,6)17(4)21-18(20)16(2)3;/h17H,2,7-15H2,1,3-6H3;1H/q+1;/p-1.
What are the key properties of decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 378.40 g/mol, XLogP of 1.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 166790156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).