ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate

C10H22N2O5S — CID 21149455

IUPACethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate
SMILESC=CC(=O)NCC(C)[NH+](C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18N2O.CH4O4S/c1-5-9(12)10-7-8(3)11(4)6-2;1-5-6(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,10,12);1H3,(H,2,3,4)
InChIKeySWLWVASERHFRLJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP-1.70
Rot. Bonds6

About ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate

ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate (PubChem CID 21149455) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate
PubChem CID21149455
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Nameethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate
SMILESC=CC(=O)NCC(C)[NH+](C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18N2O.CH4O4S/c1-5-9(12)10-7-8(3)11(4)6-2;1-5-6(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,10,12);1H3,(H,2,3,4)
InChIKeySWLWVASERHFRLJ-UHFFFAOYSA-N
XLogP-1.70
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate?
The IUPAC name of ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate (CID 21149455) is ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate.
What is the SMILES notation for ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate?
The canonical SMILES for ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate is C=CC(=O)NCC(C)[NH+](C)CC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate?
The InChIKey is SWLWVASERHFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.CH4O4S/c1-5-9(12)10-7-8(3)11(4)6-2;1-5-6(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,10,12);1H3,(H,2,3,4).
What are the key properties of ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate?
ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate has a molecular weight of 282.36 g/mol, XLogP of -1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[1-(prop-2-enoylamino)propan-2-yl]azanium;methyl sulfate is sourced from PubChem (CID 21149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).