dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium

C25H50NO2+ — CID 156705061

IUPACdimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)26(4,5)22-23-28-25(27)7-2/h7,24H,2,6,8-23H2,1,3-5H3/q+1
InChIKeyWLUJQMGJGWNLDH-UHFFFAOYSA-N
MW396.68 g/mol
LogP7.05
Rot. Bonds20

About dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium

dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 156705061) has the molecular formula C25H50NO2+ and a molecular weight of 396.68 g/mol. Its IUPAC name is dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID156705061
Molecular FormulaC25H50NO2+
Molecular Weight396.68 g/mol
Exact Mass396.38
IUPAC Namedimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)26(4,5)22-23-28-25(27)7-2/h7,24H,2,6,8-23H2,1,3-5H3/q+1
InChIKeyWLUJQMGJGWNLDH-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 57.05
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

6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
didodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488386
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488333
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium (CID 156705061) is dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(C)C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is WLUJQMGJGWNLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)26(4,5)22-23-28-25(27)7-2/h7,24H,2,6,8-23H2,1,3-5H3/q+1.
What are the key properties of dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium?
dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 396.68 g/mol, XLogP of 7.05, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecan-2-yl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 156705061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).