[9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate

C31H47N2O6S2Si+ — CID 90829686

About [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate

[9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate (PubChem CID 90829686) has the molecular formula C31H47N2O6S2Si+ and a molecular weight of 635.95 g/mol. Its IUPAC name is [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 90829686
• Molecular Formula: C31H47N2O6S2Si+
• Molecular Weight: 635.95 g/mol
• Exact Mass: 635.26
• IUPAC Name: [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
• SMILES: CC(C)(C)OC(=O)NCC[N+]1(C)C2CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)(c3cccs3)c3cccs3)CC1C1OC12
• InChI: InChI=1S/C31H46N2O6S2Si/c1-29(2,3)38-28(35)32-14-15-33(7)21-18-20(19-22(33)26-25(21)37-26)36-27(34)31(23-12-10-16-40-23,24-13-11-17-41-24)39-42(8,9)30(4,5)6/h10-13,16-17,20-22,25-26H,14-15,18-19H2,1-9H3/p+1
• InChIKey: KCTZGWCPADWCKW-UHFFFAOYSA-O
• XLogP: 6.27
• TPSA: 86.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate (CID 90829686) is [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate is CC(C)(C)OC(=O)NCC[N+]1(C)C2CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)(c3cccs3)c3cccs3)CC1C1OC12.

What is the InChIKey of [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate?

The InChIKey is KCTZGWCPADWCKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H46N2O6S2Si/c1-29(2,3)38-28(35)32-14-15-33(7)21-18-20(19-22(33)26-25(21)37-26)36-27(34)31(23-12-10-16-40-23,24-13-11-17-41-24)39-42(8,9)30(4,5)6/h10-13,16-17,20-22,25-26H,14-15,18-19H2,1-9H3/p+1.

What are the key properties of [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate?

[9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate has a molecular weight of 635.95 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 90829686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).