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

C11H21F3N2O4S — CID 141480561

IUPACethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
SMILESC=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H20N2O.CHF3O3S/c1-5-10(13)11-8-7-9-12(3,4)6-2;2-1(3,4)8(5,6)7/h5H,1,6-9H2,2-4H3;(H,5,6,7)
InChIKeyYVOPDFOXBREABH-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.83
Rot. Bonds6

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

ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate (PubChem CID 141480561) has the molecular formula C11H21F3N2O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
PubChem CID141480561
Molecular FormulaC11H21F3N2O4S
Molecular Weight334.36 g/mol
Exact Mass334.12
IUPAC Nameethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
SMILESC=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H20N2O.CHF3O3S/c1-5-10(13)11-8-7-9-12(3,4)6-2;2-1(3,4)8(5,6)7/h5H,1,6-9H2,2-4H3;(H,5,6,7)
InChIKeyYVOPDFOXBREABH-UHFFFAOYSA-N
XLogP0.83
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
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
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
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
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate?
The IUPAC name of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate (CID 141480561) is ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate is C=CC(=O)NCCC[N+](C)(C)CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate?
The InChIKey is YVOPDFOXBREABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.CHF3O3S/c1-5-10(13)11-8-7-9-12(3,4)6-2;2-1(3,4)8(5,6)7/h5H,1,6-9H2,2-4H3;(H,5,6,7).
What are the key properties of ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate?
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate has a molecular weight of 334.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 141480561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).