bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane

C26H55F6N4O7PS3 — CID 175701813

IUPACbis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[O-]P([O-])(O)=S
InChIInChI=1S/3C8H18N.C2F6NO4S2.H3O3PS/c3*1-3-9(2)7-5-4-6-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-4(2,3)5/h3*3-8H2,1-2H3;;(H3,1,2,3,5)/q3*+1;-1;/p-2
InChIKeyWUMPARVZXVAQHN-UHFFFAOYSA-L
MW776.91 g/mol
LogP3.89
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane

bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane (PubChem CID 175701813) has the molecular formula C26H55F6N4O7PS3 and a molecular weight of 776.91 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane
PubChem CID175701813
Molecular FormulaC26H55F6N4O7PS3
Molecular Weight776.91 g/mol
Exact Mass776.29
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane
SMILESCC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[O-]P([O-])(O)=S
InChIInChI=1S/3C8H18N.C2F6NO4S2.H3O3PS/c3*1-3-9(2)7-5-4-6-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-4(2,3)5/h3*3-8H2,1-2H3;;(H3,1,2,3,5)/q3*+1;-1;/p-2
InChIKeyWUMPARVZXVAQHN-UHFFFAOYSA-L
XLogP3.89
TPSA148.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-(2-ethoxyethyl)-1-methylpyrrolidin-1-ium
CID 54613092
CID 175985522
CID 175985522
bis(trifluoromethylsulfonyl)azanide;1,1-dimethylpyrrolidin-1-ium
CID 141312811
bis(trifluoromethylsulfonyl)azanide;1,1-dipropylpyrrolidin-1-ium
CID 140880035
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
bis(trifluoromethylsulfonyl)azanide;1-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-1-ium
CID 62705237
1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
CID 130276515
1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
benzene-1,4-disulfonate;bis(1-ethyl-1-methylpyrrolidin-1-ium)
CID 140766318

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane (CID 175701813) is bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane is CC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[O-]P([O-])(O)=S.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane?
The InChIKey is WUMPARVZXVAQHN-UHFFFAOYSA-L. The full InChI is InChI=1S/3C8H18N.C2F6NO4S2.H3O3PS/c3*1-3-9(2)7-5-4-6-8-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-4(2,3)5/h3*3-8H2,1-2H3;;(H3,1,2,3,5)/q3*+1;-1;/p-2.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane?
bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane has a molecular weight of 776.91 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tris(1-ethyl-1-methylpiperidin-1-ium);hydroxy-dioxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 175701813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).