4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide

C32H37N2O8S2Si+ — CID 158507136

IUPAC4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
SMILESC[Si]1(C)c2cc3c(cc2C=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1)CCC4)CCCN3CCCOC=O.O=S(=O)=O
InChIInChI=1S/C32H36N2O5SSi.O3S/c1-41(2)31-19-29-24(6-3-12-33(29)14-5-15-39-22-35)16-26(31)18-27-17-25-7-4-13-34(30(25)20-32(27)41)21-23-8-10-28(11-9-23)40(36,37)38;1-4(2)3/h8-11,16-20,22H,3-7,12-15,21H2,1-2H3;/p+1
InChIKeyHKPDSOOIIRQLRE-UHFFFAOYSA-O
MW669.87 g/mol
LogP0.85
Rot. Bonds8

About 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide

4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 158507136) has the molecular formula C32H37N2O8S2Si+ and a molecular weight of 669.87 g/mol. Its IUPAC name is 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
PubChem CID158507136
Molecular FormulaC32H37N2O8S2Si+
Molecular Weight669.87 g/mol
Exact Mass669.18
IUPAC Name4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide
SMILESC[Si]1(C)c2cc3c(cc2C=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1)CCC4)CCCN3CCCOC=O.O=S(=O)=O
InChIInChI=1S/C32H36N2O5SSi.O3S/c1-41(2)31-19-29-24(6-3-12-33(29)14-5-15-39-22-35)16-26(31)18-27-17-25-7-4-13-34(30(25)20-32(27)41)21-23-8-10-28(11-9-23)40(36,37)38;1-4(2)3/h8-11,16-20,22H,3-7,12-15,21H2,1-2H3;/p+1
InChIKeyHKPDSOOIIRQLRE-UHFFFAOYSA-O
XLogP0.85
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.87
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide with MolForge

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Related Compounds

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2-[20-(5-carboxypentyl)-2,2,6-trimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]-3,6-dichlorobenzoate
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carbon dioxide;sulfur trioxide;4-[[2,2,7,7-tetramethyl-20-propyl-9-(sulfomethyl)-13-[2,3,5,6-tetrafluoro-4-(2-sulfoethylsulfanyl)phenyl]-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,13,15,20-octaen-6-yl]methyl]benzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide (CID 158507136) is 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide is C[Si]1(C)c2cc3c(cc2C=c2cc4c(cc21)=[N+](Cc1ccc(S(=O)(=O)O)cc1)CCC4)CCCN3CCCOC=O.O=S(=O)=O.
What is the InChIKey of 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
The InChIKey is HKPDSOOIIRQLRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N2O5SSi.O3S/c1-41(2)31-19-29-24(6-3-12-33(29)14-5-15-39-22-35)16-26(31)18-27-17-25-7-4-13-34(30(25)20-32(27)41)21-23-8-10-28(11-9-23)40(36,37)38;1-4(2)3/h8-11,16-20,22H,3-7,12-15,21H2,1-2H3;/p+1.
What are the key properties of 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide?
4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 669.87 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[20-(3-formyloxypropyl)-2,2-dimethyl-20-aza-6-azonia-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]methyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158507136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).