bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane

C23H26F6N3O4PS2 — CID 24766648

IUPACbis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane
SMILESCCCC[n+]1ccn(CCP(c2ccccc2)c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H26N2P.C2F6NO4S2/c1-2-3-14-22-15-16-23(19-22)17-18-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-13,15-16,19H,2-3,14,17-18H2,1H3;/q+1;-1
InChIKeyIMRXJVPUPOVOCG-UHFFFAOYSA-N
MW617.57 g/mol
LogP4.77
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane

bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane (PubChem CID 24766648) has the molecular formula C23H26F6N3O4PS2 and a molecular weight of 617.57 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane
PubChem CID24766648
Molecular FormulaC23H26F6N3O4PS2
Molecular Weight617.57 g/mol
Exact Mass617.10
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane
SMILESCCCC[n+]1ccn(CCP(c2ccccc2)c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H26N2P.C2F6NO4S2/c1-2-3-14-22-15-16-23(19-22)17-18-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-13,15-16,19H,2-3,14,17-18H2,1H3;/q+1;-1
InChIKeyIMRXJVPUPOVOCG-UHFFFAOYSA-N
XLogP4.77
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane (CID 24766648) is bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane is CCCC[n+]1ccn(CCP(c2ccccc2)c2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane?
The InChIKey is IMRXJVPUPOVOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2P.C2F6NO4S2/c1-2-3-14-22-15-16-23(19-22)17-18-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-13,15-16,19H,2-3,14,17-18H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane?
bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane has a molecular weight of 617.57 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2-(3-butylimidazol-3-ium-1-yl)ethyl-diphenylphosphane is sourced from PubChem (CID 24766648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).