diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate

C13H25F3N2O4S2 — CID 161228539

IUPACdiethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CCCN=C=S)CCCOC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N2OS.CHF3O3S/c1-4-14(5-2,10-7-11-15-3)9-6-8-13-12-16;2-1(3,4)8(5,6)7/h4-11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUYLFOYCTAXYCKA-UHFFFAOYSA-M
MW394.48 g/mol
LogP2.42
Rot. Bonds10

About diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate

diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate (PubChem CID 161228539) has the molecular formula C13H25F3N2O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate
PubChem CID161228539
Molecular FormulaC13H25F3N2O4S2
Molecular Weight394.48 g/mol
Exact Mass394.12
IUPAC Namediethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CCCN=C=S)CCCOC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N2OS.CHF3O3S/c1-4-14(5-2,10-7-11-15-3)9-6-8-13-12-16;2-1(3,4)8(5,6)7/h4-11H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUYLFOYCTAXYCKA-UHFFFAOYSA-M
XLogP2.42
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate?
The IUPAC name of diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate (CID 161228539) is diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate is CC[N+](CC)(CCCN=C=S)CCCOC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate?
The InChIKey is UYLFOYCTAXYCKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25N2OS.CHF3O3S/c1-4-14(5-2,10-7-11-15-3)9-6-8-13-12-16;2-1(3,4)8(5,6)7/h4-11H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate?
diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate has a molecular weight of 394.48 g/mol, XLogP of 2.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 161228539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).