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

C24H48NO2+ — CID 161228448

IUPACethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCCC)[N+](C)(C)CC
InChIInChI=1S/C24H48NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(5,6)8-2)27-24(26)22(3)4/h23H,3,7-21H2,1-2,4-6H3/q+1
InChIKeyUYKWQLRSBQMCRJ-UHFFFAOYSA-N
MW382.65 g/mol
LogP7.01
Rot. Bonds18

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

ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium (PubChem CID 161228448) has the molecular formula C24H48NO2+ and a molecular weight of 382.65 g/mol. Its IUPAC name is ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
PubChem CID161228448
Molecular FormulaC24H48NO2+
Molecular Weight382.65 g/mol
Exact Mass382.37
IUPAC Nameethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCCC)[N+](C)(C)CC
InChIInChI=1S/C24H48NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(5,6)8-2)27-24(26)22(3)4/h23H,3,7-21H2,1-2,4-6H3/q+1
InChIKeyUYKWQLRSBQMCRJ-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.65
LogP ≤ 57.01
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

ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87570281
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-tetradecylazanium
CID 175070696
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166790157
1-[dimethyl-[1-(2-methylprop-2-enoyloxy)undecyl]azaniumyl]propane-1-sulfonate
CID 126696953
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 166790156
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The IUPAC name of ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium (CID 161228448) is ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The canonical SMILES for ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium is C=C(C)C(=O)OC(CCCCCCCCCCCCCCC)[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The InChIKey is UYKWQLRSBQMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48NO2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(5,6)8-2)27-24(26)22(3)4/h23H,3,7-21H2,1-2,4-6H3/q+1.
What are the key properties of ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium has a molecular weight of 382.65 g/mol, XLogP of 7.01, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)hexadecyl]azanium is sourced from PubChem (CID 161228448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).