dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium

C21H42NO2+ — CID 139894448

IUPACdodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C21H42NO2/c1-5-7-8-9-10-11-12-13-14-15-18-22(3,4)19-16-17-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1
InChIKeyJCEYXDXVEJAVFC-UHFFFAOYSA-N
MW340.57 g/mol
LogP5.49
Rot. Bonds17

About dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium

dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium (PubChem CID 139894448) has the molecular formula C21H42NO2+ and a molecular weight of 340.57 g/mol. Its IUPAC name is dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
PubChem CID139894448
Molecular FormulaC21H42NO2+
Molecular Weight340.57 g/mol
Exact Mass340.32
IUPAC Namedodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C21H42NO2/c1-5-7-8-9-10-11-12-13-14-15-18-22(3,4)19-16-17-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1
InChIKeyJCEYXDXVEJAVFC-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 55.49
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

decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium?
The IUPAC name of dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium (CID 139894448) is dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium is C=CC(=O)OCCCC[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium?
The InChIKey is JCEYXDXVEJAVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO2/c1-5-7-8-9-10-11-12-13-14-15-18-22(3,4)19-16-17-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1.
What are the key properties of dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium?
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium has a molecular weight of 340.57 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium is sourced from PubChem (CID 139894448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).