2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid

C36H39F6N7O7S4+2 — CID 159711182

About 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid

2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid (PubChem CID 159711182) has the molecular formula C36H39F6N7O7S4+2 and a molecular weight of 924.01 g/mol. Its IUPAC name is 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid
• PubChem CID: 159711182
• Molecular Formula: C36H39F6N7O7S4+2
• Molecular Weight: 924.01 g/mol
• Exact Mass: 923.17
• IUPAC Name: 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)[N+]3(CCCCC3S(=O)(=O)O)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)[N+]3(CCCCC3S(N)(=O)=O)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N4O3S2.C18H18F3N3O4S2/c1-17(2)15(26)24(11-7-8-13(23-3)12(10-11)18(19,20)21)16(29)25(17)9-5-4-6-14(25)30(22,27)28;1-17(2)15(25)23(11-7-8-13(22-3)12(10-11)18(19,20)21)16(29)24(17)9-5-4-6-14(24)30(26,27)28/h7-8,10,14H,4-6,9H2,1-2H3,(H2,22,27,28);7-8,10,14H,4-6,9H2,1-2H3/q+1;/p+1
• InChIKey: GAVDEWDUSPDOBW-UHFFFAOYSA-O
• XLogP: 7.16
• TPSA: 163.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.01
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid?

The IUPAC name of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid (CID 159711182) is 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid.

What is the SMILES notation for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid?

The canonical SMILES for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)[N+]3(CCCCC3S(=O)(=O)O)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)[N+]3(CCCCC3S(N)(=O)=O)C2=S)cc1C(F)(F)F.

What is the InChIKey of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid?

The InChIKey is GAVDEWDUSPDOBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F3N4O3S2.C18H18F3N3O4S2/c1-17(2)15(26)24(11-7-8-13(23-3)12(10-11)18(19,20)21)16(29)25(17)9-5-4-6-14(25)30(22,27)28;1-17(2)15(25)23(11-7-8-13(22-3)12(10-11)18(19,20)21)16(29)24(17)9-5-4-6-14(24)30(26,27)28/h7-8,10,14H,4-6,9H2,1-2H3,(H2,22,27,28);7-8,10,14H,4-6,9H2,1-2H3/q+1;/p+1.

What are the key properties of 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid?

2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid has a molecular weight of 924.01 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,4-dimethyl-3-oxo-1-sulfanylidene-2-aza-5-azoniaspiro[4.5]decane-6-sulfonic acid is sourced from PubChem (CID 159711182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).