KMSRWGDORCNXDU-UHFFFAOYSA-N

C₁₁H₁₇F₆N₃O₄S₂ — CID 134716428

About KMSRWGDORCNXDU-UHFFFAOYSA-N

KMSRWGDORCNXDU-UHFFFAOYSA-N (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 Name: KMSRWGDORCNXDU-UHFFFAOYSA-N
• PubChem CID: 134716428
• Molecular Formula: C₁₁H₁₇F₆N₃O₄S₂
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.06
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium
• SMILES: CCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: 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
• InChIKey: KMSRWGDORCNXDU-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 91.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.40
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of KMSRWGDORCNXDU-UHFFFAOYSA-N?

The IUPAC name of KMSRWGDORCNXDU-UHFFFAOYSA-N (CID 134716428) is bis(trifluoromethylsulfonyl)azanide;2,3,5-trimethyl-1-propylpyrazol-2-ium.

What is the SMILES notation for KMSRWGDORCNXDU-UHFFFAOYSA-N?

The canonical SMILES for KMSRWGDORCNXDU-UHFFFAOYSA-N 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 KMSRWGDORCNXDU-UHFFFAOYSA-N?

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 KMSRWGDORCNXDU-UHFFFAOYSA-N?

KMSRWGDORCNXDU-UHFFFAOYSA-N 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 KMSRWGDORCNXDU-UHFFFAOYSA-N is sourced from PubChem (CID 134716428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134716428 — identifiers, structure, computed properties (public domain)

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