bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium

C11H17F6N3O4S2 — CID 134716428

IUPACbis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.C2F6NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyKMSRWGDORCNXDU-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.40
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium

bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium (PubChem CID 134716428) has the molecular formula C11H17F6N3O4S2 and a molecular weight of 433.40 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
PubChem CID134716428
Molecular FormulaC11H17F6N3O4S2
Molecular Weight433.40 g/mol
Exact Mass433.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.C2F6NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1
InChIKeyKMSRWGDORCNXDU-UHFFFAOYSA-N
XLogP2.40
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium (CID 134716428) is bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium is CCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The InChIKey is KMSRWGDORCNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.C2F6NO4S2/c1-5-6-11-9(3)7-8(2)10(11)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium has a molecular weight of 433.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium is sourced from PubChem (CID 134716428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).