2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid

C32H18N8O6S2 — CID 172919287

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid (PubChem CID 172919287) has the molecular formula C32H18N8O6S2 and a molecular weight of 674.68 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid.

Molecular Properties

• Compound Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid
• PubChem CID: 172919287
• Molecular Formula: C32H18N8O6S2
• Molecular Weight: 674.68 g/mol
• Exact Mass: 674.08
• IUPAC Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid
• SMILES: O=S(=O)(O)c1cccc2c1-c1nc3nc(nc4nc(nc5[nH]c([nH]c-2n1)c1cccc(S(=O)(=O)O)c51)-c1ccccc1-4)-c1ccccc1-3
• InChI: InChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
• InChIKey: JFDHZDCTJQMRBB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 217.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid?

The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid (CID 172919287) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid.

What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid?

The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid is O=S(=O)(O)c1cccc2c1-c1nc3nc(nc4nc(nc5[nH]c([nH]c-2n1)c1cccc(S(=O)(=O)O)c51)-c1ccccc1-4)-c1ccccc1-3.

What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid?

The InChIKey is JFDHZDCTJQMRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)31-37-27-17-9-3-1-7-15(17)25(34-27)33-26-16-8-2-4-10-18(16)28(35-26)38-32-24-20(30(40-32)36-29(19)39-31)12-6-14-22(24)48(44,45)46/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40).

What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid?

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid has a molecular weight of 674.68 g/mol, XLogP of 5.27, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,12(39),13(18),14,16,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene-5,17-disulfonic acid is sourced from PubChem (CID 172919287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).