dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate

C8H18N2O4S — CID 141396718

IUPACdimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate
SMILESC=CC(=O)NCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C7H14N2O.CH4O3S/c1-4-7(10)8-5-6-9(2)3;1-5(2,3)4/h4H,1,5-6H2,2-3H3,(H,8,10);1H3,(H,2,3,4)
InChIKeyQUGMOOFBNHXLBA-UHFFFAOYSA-N
MW238.31 g/mol
LogP-2.41
Rot. Bonds4

About dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate

dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate (PubChem CID 141396718) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate.

Molecular Properties

Compound Namedimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate
PubChem CID141396718
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Namedimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate
SMILESC=CC(=O)NCC[NH+](C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C7H14N2O.CH4O3S/c1-4-7(10)8-5-6-9(2)3;1-5(2,3)4/h4H,1,5-6H2,2-3H3,(H,8,10);1H3,(H,2,3,4)
InChIKeyQUGMOOFBNHXLBA-UHFFFAOYSA-N
XLogP-2.41
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((3-Acrylamidopropyl)dimethylammonio)propane-1-sulfonate
CID 11173502
(3-Acrylamidopropyl)trimethylammonium trifluoromethanesulfonate
CID 117600725
Dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
CID 18793243
N,N-dimethyl(acrylamidopropyl)ammonium propanesulfonate
CID 87174130
Dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
CID 11173503
Trifluoromethanesulfonate;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 140187434
Diethyl-methyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 140187450
Methyl-[3-(prop-2-enoylamino)propyl]-dipropylazanium;trifluoromethanesulfonate
CID 140187505
Triethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 140187540
Bis(trifluoromethylsulfonyl)azanide;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 140226367
Ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
Ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate
CID 21149455

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate?
The IUPAC name of dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate (CID 141396718) is dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate.
What is the SMILES notation for dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate?
The canonical SMILES for dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate is C=CC(=O)NCC[NH+](C)C.CS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate?
The InChIKey is QUGMOOFBNHXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.CH4O3S/c1-4-7(10)8-5-6-9(2)3;1-5(2,3)4/h4H,1,5-6H2,2-3H3,(H,8,10);1H3,(H,2,3,4).
What are the key properties of dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate?
dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate has a molecular weight of 238.31 g/mol, XLogP of -2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(prop-2-enoylamino)ethyl]azanium;methanesulfonate is sourced from PubChem (CID 141396718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).