39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid

C42H49N4O10S2+ — CID 91037783

About 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid

39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid (PubChem CID 91037783) has the molecular formula C42H49N4O10S2+ and a molecular weight of 835.01 g/mol. Its IUPAC name is 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid.

Molecular Properties

• Compound Name: 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid
• PubChem CID: 91037783
• Molecular Formula: C42H49N4O10S2+
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.29
• IUPAC Name: 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid
• SMILES: [2H]OC(=O)c1cc2cc(c1)NC(=O)CCCCC[N+]1=C(C=CC=C3N(CCCCCC(=O)N2)c2ccc(S(=O)(=O)O)cc2C3(C)C)C(C)(C)c2cc(SOOO)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-O
• XLogP: 8.39
• TPSA: 194.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid?

The IUPAC name of 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid (CID 91037783) is 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid.

What is the SMILES notation for 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid?

The canonical SMILES for 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid is [2H]OC(=O)c1cc2cc(c1)NC(=O)CCCCC[N+]1=C(C=CC=C3N(CCCCCC(=O)N2)c2ccc(S(=O)(=O)O)cc2C3(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid?

The InChIKey is KJTMNUCKMSKYOA-DYCDLGHISA-O. 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 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid?

39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid has a molecular weight of 835.01 g/mol, XLogP of 8.39, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 39-deuteriooxycarbonyl-16,16,22,22-tetramethyl-3,35-dioxo-25-(trioxidanylsulfanyl)-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-sulfonic acid is sourced from PubChem (CID 91037783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).