butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium

C20H43ClN2O3+2 — CID 161073914

IUPACbutyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
SMILESC.C=CC(=O)Cl.C=CC(=O)OCCC[N+](C)(C)C.CCCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2.C7H18N.C3H3ClO.CH4/c1-5-9(11)12-8-6-7-10(2,3)4;1-5-6-7-8(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;5-7H2,1-4H3;2H,1H2;1H4/q2*+1;;
InChIKeyUEZZLKKEQIHWPJ-UHFFFAOYSA-N
MW395.03 g/mol
LogP3.88
Rot. Bonds9

About butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium

butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium (PubChem CID 161073914) has the molecular formula C20H43ClN2O3+2 and a molecular weight of 395.03 g/mol. Its IUPAC name is butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Namebutyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
PubChem CID161073914
Molecular FormulaC20H43ClN2O3+2
Molecular Weight395.03 g/mol
Exact Mass394.30
IUPAC Namebutyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
SMILESC.C=CC(=O)Cl.C=CC(=O)OCCC[N+](C)(C)C.CCCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2.C7H18N.C3H3ClO.CH4/c1-5-9(11)12-8-6-7-10(2,3)4;1-5-6-7-8(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;5-7H2,1-4H3;2H,1H2;1H4/q2*+1;;
InChIKeyUEZZLKKEQIHWPJ-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium
CID 121348017
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
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;tridecyl prop-2-enoate
CID 159575283
chloroethene;octyl prop-2-enoate
CID 87386135
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066

Frequently Asked Questions

What is the IUPAC name of butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium?
The IUPAC name of butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium (CID 161073914) is butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium is C.C=CC(=O)Cl.C=CC(=O)OCCC[N+](C)(C)C.CCCC[N+](C)(C)C.
What is the InChIKey of butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium?
The InChIKey is UEZZLKKEQIHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2.C7H18N.C3H3ClO.CH4/c1-5-9(11)12-8-6-7-10(2,3)4;1-5-6-7-8(2,3)4;1-2-3(4)5;/h5H,1,6-8H2,2-4H3;5-7H2,1-4H3;2H,1H2;1H4/q2*+1;;.
What are the key properties of butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium?
butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium has a molecular weight of 395.03 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 161073914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).