10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid

C43H57N4O8S2+ — CID 102448413

About 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid

10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid (PubChem CID 102448413) has the molecular formula C43H57N4O8S2+ and a molecular weight of 822.08 g/mol. Its IUPAC name is 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid.

Molecular Properties

• Compound Name: 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid
• PubChem CID: 102448413
• Molecular Formula: C43H57N4O8S2+
• Molecular Weight: 822.08 g/mol
• Exact Mass: 821.36
• IUPAC Name: 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid
• SMILES: CC1(C)C2=CC=CC=CC=CC3=[N+](CCCCCC(=O)NCCCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21)c1ccc(S(=O)(=O)O)cc1C3(C)C
• InChI: InChI=1S/C43H56N4O8S2/c1-42(2)34-30-32(56(50,51)52)22-24-36(34)46-28-16-8-12-20-40(48)44-26-14-15-27-45-41(49)21-13-9-17-29-47-37-25-23-33(57(53,54)55)31-35(37)43(3,4)39(47)19-11-7-5-6-10-18-38(42)46/h5-7,10-11,18-19,22-25,30-31H,8-9,12-17,20-21,26-29H2,1-4H3,(H3-,44,45,48,49,50,51,52,53,54,55)/p+1
• InChIKey: DSSHAQVJEWCXEH-UHFFFAOYSA-O
• XLogP: 7.05
• TPSA: 173.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.08
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid?

The IUPAC name of 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid (CID 102448413) is 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid.

What is the SMILES notation for 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid?

The canonical SMILES for 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid is CC1(C)C2=CC=CC=CC=CC3=[N+](CCCCCC(=O)NCCCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21)c1ccc(S(=O)(=O)O)cc1C3(C)C.

What is the InChIKey of 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid?

The InChIKey is DSSHAQVJEWCXEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H56N4O8S2/c1-42(2)34-30-32(56(50,51)52)22-24-36(34)46-28-16-8-12-20-40(48)44-26-14-15-27-45-41(49)21-13-9-17-29-47-37-25-23-33(57(53,54)55)31-35(37)43(3,4)39(47)19-11-7-5-6-10-18-38(42)46/h5-7,10-11,18-19,22-25,30-31H,8-9,12-17,20-21,26-29H2,1-4H3,(H3-,44,45,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid?

10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid has a molecular weight of 822.08 g/mol, XLogP of 7.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10,43,43-tetramethyl-23,30-dioxo-24,29,36-triaza-17-azoniapentacyclo[34.7.0.09,17.011,16.037,42]tritetraconta-1,3,5,7,9(17),11(16),12,14,37(42),38,40-undecaene-13,40-disulfonic acid is sourced from PubChem (CID 102448413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).