1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]

C21H41IN2O4S2 — CID 157430772

About 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]

1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] (PubChem CID 157430772) has the molecular formula C21H41IN2O4S2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane].

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
• PubChem CID: 157430772
• Molecular Formula: C21H41IN2O4S2
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.16
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]
• SMILES: C1CN2CCC1C1(CO1)C2.C=S(C)(C)=O.CS(C)(C)(=O)I.O=C1CN2CCC1CC2
• InChI: InChI=1S/C8H13NO.C7H11NO.C3H9IOS.C3H8OS/c1-3-9-4-2-7(1)8(5-9)6-10-8;9-7-5-8-3-1-6(7)2-4-8;1-6(2,3,4)5;1-5(2,3)4/h7H,1-6H2;6H,1-5H2;1-3H3;1H2,2-3H3
• InChIKey: BQMUOPSGSJWZBE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 70.22 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] (CID 157430772) is 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane].

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] is C1CN2CCC1C1(CO1)C2.C=S(C)(C)=O.CS(C)(C)(=O)I.O=C1CN2CCC1CC2.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?

The InChIKey is BQMUOPSGSJWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C7H11NO.C3H9IOS.C3H8OS/c1-3-9-4-2-7(1)8(5-9)6-10-8;9-7-5-8-3-1-6(7)2-4-8;1-6(2,3,4)5;1-5(2,3)4/h7H,1-6H2;6H,1-5H2;1-3H3;1H2,2-3H3.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane]?

1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] has a molecular weight of 576.61 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-one;dimethyl-methylidene-oxo-λ6-sulfane;iodo-trimethyl-oxo-λ6-sulfane;spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] is sourced from PubChem (CID 157430772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).