16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid

C42H49N4O10S2+ — CID 72590490

About 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid

16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid (PubChem CID 72590490) has the molecular formula C42H49N4O10S2+ and a molecular weight of 834.01 g/mol. Its IUPAC name is 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid.

Molecular Properties

• Compound Name: 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid
• PubChem CID: 72590490
• Molecular Formula: C42H49N4O10S2+
• Molecular Weight: 834.01 g/mol
• Exact Mass: 833.29
• IUPAC Name: 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid
• SMILES: CC1(C)C2=CC=CC3=[N+](CCCCCC(=O)Nc4cc(cc(C(=O)O)c4)NC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21)c1ccc(SOOO)cc1C3(C)C
• 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
• InChIKey: KJTMNUCKMSKYOA-UHFFFAOYSA-O
• XLogP: 8.39
• TPSA: 194.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.01
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid?

The IUPAC name of 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid (CID 72590490) is 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid.

What is the SMILES notation for 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid?

The canonical SMILES for 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid is CC1(C)C2=CC=CC3=[N+](CCCCCC(=O)Nc4cc(cc(C(=O)O)c4)NC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21)c1ccc(SOOO)cc1C3(C)C.

What is the InChIKey of 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid?

The InChIKey is KJTMNUCKMSKYOA-UHFFFAOYSA-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.

What are the key properties of 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid?

16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid has a molecular weight of 834.01 g/mol, XLogP of 8.39, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16,22,22-tetramethyl-3,35-dioxo-25-sulfo-13-(trioxidanylsulfanyl)-2,29,36-triaza-9-azoniahexacyclo[35.3.1.09,17.010,15.021,29.023,28]hentetraconta-1(40),9(17),10(15),11,13,18,20,23(28),24,26,37(41),38-dodecaene-39-carboxylic acid is sourced from PubChem (CID 72590490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).