dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium

C20H40NO2+ — CID 174865877

IUPACdodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](C)(CC)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO2/c1-6-9-10-11-12-13-14-15-16-17-18-21(5,8-3)19(4)23-20(22)7-2/h7,19H,2,6,8-18H2,1,3-5H3/q+1
InChIKeyLNYVGFSWPJTDLU-UHFFFAOYSA-N
MW326.55 g/mol
LogP5.45
Rot. Bonds15

About dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium

dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium (PubChem CID 174865877) has the molecular formula C20H40NO2+ and a molecular weight of 326.55 g/mol. Its IUPAC name is dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namedodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
PubChem CID174865877
Molecular FormulaC20H40NO2+
Molecular Weight326.55 g/mol
Exact Mass326.31
IUPAC Namedodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](C)(CC)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO2/c1-6-9-10-11-12-13-14-15-16-17-18-21(5,8-3)19(4)23-20(22)7-2/h7,19H,2,6,8-18H2,1,3-5H3/q+1
InChIKeyLNYVGFSWPJTDLU-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.45
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

decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
CID 87453745
1-(dimethylamino)decyl prop-2-enoate
CID 88815695
didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488386
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488333
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695

Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The IUPAC name of dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium (CID 174865877) is dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium is C=CC(=O)OC(C)[N+](C)(CC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The InChIKey is LNYVGFSWPJTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO2/c1-6-9-10-11-12-13-14-15-16-17-18-21(5,8-3)19(4)23-20(22)7-2/h7,19H,2,6,8-18H2,1,3-5H3/q+1.
What are the key properties of dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium has a molecular weight of 326.55 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 174865877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).