ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide

C15H30N2O7S — CID 6453148

IUPACethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.C=CC(N)=O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H20NO2.C3H5NO.C2H6O4S/c1-6-11(4,5)7-8-13-10(12)9(2)3;1-2-3(4)5;1-2-6-7(3,4)5/h2,6-8H2,1,3-5H3;2H,1H2,(H2,4,5);2H2,1H3,(H,3,4,5)/q+1;;/p-1
InChIKeyMXBJQVCISYMLBY-UHFFFAOYSA-M
MW382.48 g/mol
LogP0.34
Rot. Bonds8

About ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide

ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide (PubChem CID 6453148) has the molecular formula C15H30N2O7S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide
PubChem CID6453148
Molecular FormulaC15H30N2O7S
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Nameethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.C=CC(N)=O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C10H20NO2.C3H5NO.C2H6O4S/c1-6-11(4,5)7-8-13-10(12)9(2)3;1-2-3(4)5;1-2-6-7(3,4)5/h2,6-8H2,1,3-5H3;2H,1H2,(H2,4,5);2H2,1H3,(H,3,4,5)/q+1;;/p-1
InChIKeyMXBJQVCISYMLBY-UHFFFAOYSA-M
XLogP0.34
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 83244
CID 83244
CID 107538
CID 107538
CID 160008
CID 160008
CID 169693
CID 169693
CID 173721
CID 173721
CID 6455489
CID 6455489
CID 88710434
CID 88710434
CID 161182783
CID 161182783
CID 44150989
CID 44150989
CID 44151218
CID 44151218
CID 44154309
CID 44154309
CID 138400010
CID 138400010

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide?
The IUPAC name of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide (CID 6453148) is ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide.
What is the SMILES notation for ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide?
The canonical SMILES for ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide is C=C(C)C(=O)OCC[N+](C)(C)CC.C=CC(N)=O.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide?
The InChIKey is MXBJQVCISYMLBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.C3H5NO.C2H6O4S/c1-6-11(4,5)7-8-13-10(12)9(2)3;1-2-3(4)5;1-2-6-7(3,4)5/h2,6-8H2,1,3-5H3;2H,1H2,(H2,4,5);2H2,1H3,(H,3,4,5)/q+1;;/p-1.
What are the key properties of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide?
ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide has a molecular weight of 382.48 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl sulfate;prop-2-enamide is sourced from PubChem (CID 6453148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).