bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C17H29F12N5O8S4 — CID 173088517

IUPACbis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC[n+]1cc[nH]c1.CCN(CC)CC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2.C6H15N.C2HF6NO4S2.C2F6NO4S2/c1-2-3-5-9-6-4-8-7-9;1-4-7(5-2)6-3;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7H,2-3,5H2,1H3;4-6H2,1-3H3;9H;/q;;;-1/p+1
InChIKeyZSXUJFWKMQOQHJ-UHFFFAOYSA-O
MW787.69 g/mol
LogP3.78
Rot. Bonds10

About bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 173088517) has the molecular formula C17H29F12N5O8S4 and a molecular weight of 787.69 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID173088517
Molecular FormulaC17H29F12N5O8S4
Molecular Weight787.69 g/mol
Exact Mass787.07
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC[n+]1cc[nH]c1.CCN(CC)CC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2.C6H15N.C2HF6NO4S2.C2F6NO4S2/c1-2-3-5-9-6-4-8-7-9;1-4-7(5-2)6-3;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7H,2-3,5H2,1H3;4-6H2,1-3H3;9H;/q;;;-1/p+1
InChIKeyZSXUJFWKMQOQHJ-UHFFFAOYSA-O
XLogP3.78
TPSA185.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.69
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 173088517) is bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC[n+]1cc[nH]c1.CCN(CC)CC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ZSXUJFWKMQOQHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.C6H15N.C2HF6NO4S2.C2F6NO4S2/c1-2-3-5-9-6-4-8-7-9;1-4-7(5-2)6-3;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4,6-7H,2-3,5H2,1H3;4-6H2,1-3H3;9H;/q;;;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 787.69 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 173088517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).