bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate

C28H42N4O6S — CID 87998087

IUPACbis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
SMILESC=CC(=O)NCC[N+](C)(C)Cc1ccccc1.C=CC(=O)NCC[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H20N2O.H2O4S/c2*1-4-14(17)15-10-11-16(2,3)12-13-8-6-5-7-9-13;1-5(2,3)4/h2*4-9H,1,10-12H2,2-3H3;(H2,1,2,3,4)
InChIKeyGUIURQFAKQCODL-UHFFFAOYSA-N
MW562.73 g/mol
LogP1.79
Rot. Bonds12

About bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate

bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate (PubChem CID 87998087) has the molecular formula C28H42N4O6S and a molecular weight of 562.73 g/mol. Its IUPAC name is bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate.

Molecular Properties

Compound Namebis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
PubChem CID87998087
Molecular FormulaC28H42N4O6S
Molecular Weight562.73 g/mol
Exact Mass562.28
IUPAC Namebis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
SMILESC=CC(=O)NCC[N+](C)(C)Cc1ccccc1.C=CC(=O)NCC[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H20N2O.H2O4S/c2*1-4-14(17)15-10-11-16(2,3)12-13-8-6-5-7-9-13;1-5(2,3)4/h2*4-9H,1,10-12H2,2-3H3;(H2,1,2,3,4)
InChIKeyGUIURQFAKQCODL-UHFFFAOYSA-N
XLogP1.79
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

benzyl-[2-[[(2E)-2-hydroxyiminoacetyl]amino]ethyl]-dimethylazanium iodide
CID 17190134
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]-[3-(prop-2-enoylamino)propyl]azanium
CID 142238013
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
methanol;N-(2-phenylethyl)prop-2-enamide;prop-2-enamide
CID 175300118
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-dimethyl-[2-[[6-[(E)-oxidoiminomethyl]pyridine-3-carbonyl]amino]ethyl]azanium
CID 131666000
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate?
The IUPAC name of bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate (CID 87998087) is bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate.
What is the SMILES notation for bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate?
The canonical SMILES for bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate is C=CC(=O)NCC[N+](C)(C)Cc1ccccc1.C=CC(=O)NCC[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate?
The InChIKey is GUIURQFAKQCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20N2O.H2O4S/c2*1-4-14(17)15-10-11-16(2,3)12-13-8-6-5-7-9-13;1-5(2,3)4/h2*4-9H,1,10-12H2,2-3H3;(H2,1,2,3,4).
What are the key properties of bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate?
bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate has a molecular weight of 562.73 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate is sourced from PubChem (CID 87998087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).