bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium

C9H13F6N3O4S2 — CID 12040508

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyCDWUIWLQQDTHRA-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.78
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium (PubChem CID 12040508) has the molecular formula C9H13F6N3O4S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
PubChem CID12040508
Molecular FormulaC9H13F6N3O4S2
Molecular Weight405.34 g/mol
Exact Mass405.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyCDWUIWLQQDTHRA-UHFFFAOYSA-N
XLogP1.78
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 16211849
CID 16211849
CID 11750474
CID 11750474
CID 10411334
CID 10411334
CID 12040509
CID 12040509
CID 12184591
CID 12184591
CID 16212746
CID 16212746
CID 2758874
CID 2758874
CID 11212667
CID 11212667
CID 11258643
CID 11258643
CID 11731903
CID 11731903
CID 12184590
CID 12184590
CID 22239085
CID 22239085

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium (CID 12040508) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium is CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
The InChIKey is CDWUIWLQQDTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium has a molecular weight of 405.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 12040508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).