bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate

C20H42N4O6S — CID 141071800

IUPACbis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
SMILESC=CC(=O)NCCC[N+](C)(C)CC.C=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H20N2O.H2O4S/c2*1-5-10(13)11-8-7-9-12(3,4)6-2;1-5(2,3)4/h2*5H,1,6-9H2,2-4H3;(H2,1,2,3,4)
InChIKeyLHSIWRLVLWMOOM-UHFFFAOYSA-N
MW466.65 g/mol
LogP0.21
Rot. Bonds12

About bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate

bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate (PubChem CID 141071800) has the molecular formula C20H42N4O6S and a molecular weight of 466.65 g/mol. Its IUPAC name is bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate.

Molecular Properties

Compound Namebis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
PubChem CID141071800
Molecular FormulaC20H42N4O6S
Molecular Weight466.65 g/mol
Exact Mass466.28
IUPAC Namebis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
SMILESC=CC(=O)NCCC[N+](C)(C)CC.C=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H20N2O.H2O4S/c2*1-5-10(13)11-8-7-9-12(3,4)6-2;1-5(2,3)4/h2*5H,1,6-9H2,2-4H3;(H2,1,2,3,4)
InChIKeyLHSIWRLVLWMOOM-UHFFFAOYSA-N
XLogP0.21
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
CID 130225568
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
CID 139988400
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398

Frequently Asked Questions

What is the IUPAC name of bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate?
The IUPAC name of bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate (CID 141071800) is bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate.
What is the SMILES notation for bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate?
The canonical SMILES for bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate is C=CC(=O)NCCC[N+](C)(C)CC.C=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate?
The InChIKey is LHSIWRLVLWMOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20N2O.H2O4S/c2*1-5-10(13)11-8-7-9-12(3,4)6-2;1-5(2,3)4/h2*5H,1,6-9H2,2-4H3;(H2,1,2,3,4).
What are the key properties of bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate?
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate has a molecular weight of 466.65 g/mol, XLogP of 0.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate is sourced from PubChem (CID 141071800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).