disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate

C35H46N5Na2O10S2+ — CID 162263567

About disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate

disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate (PubChem CID 162263567) has the molecular formula C35H46N5Na2O10S2+ and a molecular weight of 806.89 g/mol. Its IUPAC name is disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate
• PubChem CID: 162263567
• Molecular Formula: C35H46N5Na2O10S2+
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.25
• IUPAC Name: disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate
• SMILES: CC1=NN2CCC(=O)NCCCCC(C(=O)O)NC(=O)CC[N+]3=C(/C=C/C=C/C=C2C1(C)CCCS(=O)(=O)[O-])C(C)(C)c1cc(SOO[O-])ccc13.[Na+].[Na+]
• InChI: InChI=1S/C35H47N5O10S2.2Na/c1-24-35(4,18-10-22-52(46,47)48)30-13-7-5-6-12-29-34(2,3)26-23-25(51-50-49-45)14-15-28(26)39(29)20-16-32(42)37-27(33(43)44)11-8-9-19-36-31(41)17-21-40(30)38-24;;/h5-7,12-15,23,27H,8-11,16-22H2,1-4H3,(H4-,36,37,41,42,43,44,45,46,47,48);;/q;2*+1/p-1
• InChIKey: ZZOYXGXREPMVFC-UHFFFAOYSA-M
• XLogP: -3.03
• TPSA: 212.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.89
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate?

The IUPAC name of disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate (CID 162263567) is disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate.

What is the SMILES notation for disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate?

The canonical SMILES for disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate is CC1=NN2CCC(=O)NCCCCC(C(=O)O)NC(=O)CC[N+]3=C(/C=C/C=C/C=C2C1(C)CCCS(=O)(=O)[O-])C(C)(C)c1cc(SOO[O-])ccc13.[Na+].[Na+].

What is the InChIKey of disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate?

The InChIKey is ZZOYXGXREPMVFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H47N5O10S2.2Na/c1-24-35(4,18-10-22-52(46,47)48)30-13-7-5-6-12-29-34(2,3)26-23-25(51-50-49-45)14-15-28(26)39(29)20-16-32(42)37-27(33(43)44)11-8-9-19-36-31(41)17-21-40(30)38-24;;/h5-7,12-15,23,27H,8-11,16-22H2,1-4H3,(H4-,36,37,41,42,43,44,45,46,47,48);;/q;2*+1/p-1.

What are the key properties of disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate?

disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate has a molecular weight of 806.89 g/mol, XLogP of -3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(2E,4E)-20-carboxy-8,9,32,32-tetramethyl-29-oxidoperoxysulfanyl-14,22-dioxo-10,11,15,21-tetraza-25-azoniatetracyclo[23.7.0.07,11.026,31]dotriaconta-1(25),2,4,6,9,26(31),27,29-octaen-8-yl]propane-1-sulfonate is sourced from PubChem (CID 162263567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).