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

C15H30N2O7S — CID 138400010

IUPACethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.CCOS(=O)(=O)O.[H]/N=C(\[O-])C=C
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
LogP0.54
Rot. Bonds8

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

ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate (PubChem CID 138400010) 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 hydrogen sulfate;prop-2-enimidate.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate
PubChem CID138400010
Molecular FormulaC15H30N2O7S
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Nameethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC.CCOS(=O)(=O)O.[H]/N=C(\[O-])C=C
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
XLogP0.54
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate?
The IUPAC name of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate (CID 138400010) is ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate.
What is the SMILES notation for ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate?
The canonical SMILES for ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate is C=C(C)C(=O)OCC[N+](C)(C)CC.CCOS(=O)(=O)O.[H]/N=C(\[O-])C=C.
What is the InChIKey of ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate?
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 hydrogen sulfate;prop-2-enimidate?
ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;ethyl hydrogen sulfate;prop-2-enimidate has a molecular weight of 382.48 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 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 hydrogen sulfate;prop-2-enimidate is sourced from PubChem (CID 138400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).