bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol

C9H13F6N3O5S2 — CID 159622978

IUPACbis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc[n+]1CC(C)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2F6NO4S2/c1-6(10)5-9-4-3-8-7(9)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10H,5H2,1-2H3;/q;-1/p+1
InChIKeyMOCYCXVJGPNHJD-UHFFFAOYSA-O
MW421.34 g/mol
LogP1.05
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol

bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol (PubChem CID 159622978) has the molecular formula C9H13F6N3O5S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
PubChem CID159622978
Molecular FormulaC9H13F6N3O5S2
Molecular Weight421.34 g/mol
Exact Mass421.02
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc[n+]1CC(C)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2F6NO4S2/c1-6(10)5-9-4-3-8-7(9)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10H,5H2,1-2H3;/q;-1/p+1
InChIKeyMOCYCXVJGPNHJD-UHFFFAOYSA-O
XLogP1.05
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol (CID 159622978) is bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol is Cc1[nH]cc[n+]1CC(C)O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The InChIKey is MOCYCXVJGPNHJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O.C2F6NO4S2/c1-6(10)5-9-4-3-8-7(9)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6,10H,5H2,1-2H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol has a molecular weight of 421.34 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol is sourced from PubChem (CID 159622978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).