(17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate

C42H47N4O10S2- — CID 59896170

About (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate

(17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate (PubChem CID 59896170) has the molecular formula C42H47N4O10S2- and a molecular weight of 833.00 g/mol. Its IUPAC name is (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate.

Molecular Properties

• Compound Name: (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate
• PubChem CID: 59896170
• Molecular Formula: C42H47N4O10S2-
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.28
• IUPAC Name: (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate
• SMILES: [2H]OC(=O)c1cc2cc(c1)NC(=O)CCCCC[N+]1=C(/C=C/C=C3/N(CCCCCC(=O)N2)c2ccc(S(=O)(=O)[O-])cc2C3(C)C)C(C)(C)c2cc(SOO[O-])ccc21
• InChI: InChI=1S/C42H48N4O10S2/c1-41(2)32-25-30(57-56-55-51)16-18-34(32)45-20-9-5-7-14-38(47)43-28-22-27(40(49)50)23-29(24-28)44-39(48)15-8-6-10-21-46-35-19-17-31(58(52,53)54)26-33(35)42(3,4)37(46)13-11-12-36(41)45/h11-13,16-19,22-26H,5-10,14-15,20-21H2,1-4H3,(H4-,43,44,47,48,49,50,51,52,53,54)/p-1/i/hD
• InChIKey: KJTMNUCKMSKYOA-DYCDLGHISA-M
• XLogP: 6.85
• TPSA: 200.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate?

The IUPAC name of (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate (CID 59896170) is (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate.

What is the SMILES notation for (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate?

The canonical SMILES for (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate is [2H]OC(=O)c1cc2cc(c1)NC(=O)CCCCC[N+]1=C(/C=C/C=C3/N(CCCCCC(=O)N2)c2ccc(S(=O)(=O)[O-])cc2C3(C)C)C(C)(C)c2cc(SOO[O-])ccc21.

What is the InChIKey of (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate?

The InChIKey is KJTMNUCKMSKYOA-DYCDLGHISA-M. The full InChI is InChI=1S/C42H48N4O10S2/c1-41(2)32-25-30(57-56-55-51)16-18-34(32)45-20-9-5-7-14-38(47)43-28-22-27(40(49)50)23-29(24-28)44-39(48)15-8-6-10-21-46-35-19-17-31(58(52,53)54)26-33(35)42(3,4)37(46)13-11-12-36(41)45/h11-13,16-19,22-26H,5-10,14-15,20-21H2,1-4H3,(H4-,43,44,47,48,49,50,51,52,53,54)/p-1/i/hD.

What are the key properties of (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate?

(17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate has a molecular weight of 833.00 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (17E,19E)-39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-25-oxidoperoxysulfanyl-3,35-dioxo-2,9,36-triaza-29-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(41),10(15),11,13,17,19,21(29),23(28),24,26,37,39-dodecaene-13-sulfonate is sourced from PubChem (CID 59896170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).