[9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate

C36H58N3O8S3Si+ — CID 91179369

IUPAC[9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
SMILESCC(C)(C)OC(=O)NCCCCCNS(=O)(=O)CC[N+]1(C)C2CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)(c3cccs3)c3cccs3)CC1C1OC12
InChIInChI=1S/C36H57N3O8S3Si/c1-34(2,3)46-33(41)37-17-11-10-12-18-38-50(42,43)22-19-39(7)26-23-25(24-27(39)31-30(26)45-31)44-32(40)36(28-15-13-20-48-28,29-16-14-21-49-29)47-51(8,9)35(4,5)6/h13-16,20-21,25-27,30-31,38H,10-12,17-19,22-24H2,1-9H3/p+1
InChIKeyFFSGNHWJUYPKPK-UHFFFAOYSA-O
MW785.16 g/mol
LogP6.36
Rot. Bonds16

About [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 91179369) has the molecular formula C36H58N3O8S3Si+ and a molecular weight of 785.16 g/mol. Its IUPAC name is [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 CID91179369
Molecular FormulaC36H58N3O8S3Si+
Molecular Weight785.16 g/mol
Exact Mass784.31
IUPAC Name[9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate
SMILESCC(C)(C)OC(=O)NCCCCCNS(=O)(=O)CC[N+]1(C)C2CC(OC(=O)C(O[Si](C)(C)C(C)(C)C)(c3cccs3)c3cccs3)CC1C1OC12
InChIInChI=1S/C36H57N3O8S3Si/c1-34(2,3)46-33(41)37-17-11-10-12-18-38-50(42,43)22-19-39(7)26-23-25(24-27(39)31-30(26)45-31)44-32(40)36(28-15-13-20-48-28,29-16-14-21-49-29)47-51(8,9)35(4,5)6/h13-16,20-21,25-27,30-31,38H,10-12,17-19,22-24H2,1-9H3/p+1
InChIKeyFFSGNHWJUYPKPK-UHFFFAOYSA-O
XLogP6.36
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.16
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]ethyl]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-[tert-butyl(dimethyl)silyl]oxy-2,2-dithiophen-2-ylacetate with MolForge

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Related Compounds

[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
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
CID 25129950
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;methanesulfonate;hydrate;hydrobromide
CID 173138735
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354
[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 25097640
(Z)-but-2-enedioic acid;[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71731195
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204
5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
CID 25129605
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide
CID 72712267

Frequently Asked Questions

What is the IUPAC name of [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 91179369) is [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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)NCCCCCNS(=O)(=O)CC[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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 FFSGNHWJUYPKPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H57N3O8S3Si/c1-34(2,3)46-33(41)37-17-11-10-12-18-38-50(42,43)22-19-39(7)26-23-25(24-27(39)31-30(26)45-31)44-32(40)36(28-15-13-20-48-28,29-16-14-21-49-29)47-51(8,9)35(4,5)6/h13-16,20-21,25-27,30-31,38H,10-12,17-19,22-24H2,1-9H3/p+1.
What are the key properties of [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 785.16 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-9-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylsulfamoyl]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 91179369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).