5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide

C52H66N16O8S4 — CID 135849755

About 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide

5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide (PubChem CID 135849755) has the molecular formula C52H66N16O8S4 and a molecular weight of 1171.47 g/mol. Its IUPAC name is 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide.

Molecular Properties

• Compound Name: 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide
• PubChem CID: 135849755
• Molecular Formula: C52H66N16O8S4
• Molecular Weight: 1171.47 g/mol
• Exact Mass: 1170.41
• IUPAC Name: 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide
• SMILES: CN(C)CCCNS(=O)(=O)c1ccc2c3nc4nc(nc5nc(nc6[nH]c(nc([nH]3)c2c1)c1cc(S(=O)(=O)NCCCN(C)C)ccc61)-c1c-5cccc1S(=O)(=O)NCCCN(C)C)-c1cccc(S(=O)(=O)NCCCN(C)C)c1-4
• InChI: InChI=1S/C52H66N16O8S4/c1-65(2)27-11-23-53-77(69,70)33-19-21-35-39(31-33)49-57-45(35)61-51-43-37(15-9-17-41(43)79(73,74)55-25-13-29-67(5)6)47(63-51)59-48-38-16-10-18-42(80(75,76)56-26-14-30-68(7)8)44(38)52(64-48)62-46-36-22-20-34(32-40(36)50(58-46)60-49)78(71,72)54-24-12-28-66(3)4/h9-10,15-22,31-32,53-56H,11-14,23-30H2,1-8H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: RWPHOGBODZKVPB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 306.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The IUPAC name of 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide (CID 135849755) is 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide.

What is the SMILES notation for 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The canonical SMILES for 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide is CN(C)CCCNS(=O)(=O)c1ccc2c3nc4nc(nc5nc(nc6[nH]c(nc([nH]3)c2c1)c1cc(S(=O)(=O)NCCCN(C)C)ccc61)-c1c-5cccc1S(=O)(=O)NCCCN(C)C)-c1cccc(S(=O)(=O)NCCCN(C)C)c1-4.

What is the InChIKey of 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The InChIKey is RWPHOGBODZKVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N16O8S4/c1-65(2)27-11-23-53-77(69,70)33-19-21-35-39(31-33)49-57-45(35)61-51-43-37(15-9-17-41(43)79(73,74)55-25-13-29-67(5)6)47(63-51)59-48-38-16-10-18-42(80(75,76)56-26-14-30-68(7)8)44(38)52(64-48)62-46-36-22-20-34(32-40(36)50(58-46)60-49)78(71,72)54-24-12-28-66(3)4/h9-10,15-22,31-32,53-56H,11-14,23-30H2,1-8H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide has a molecular weight of 1171.47 g/mol, XLogP of 3.79, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide is sourced from PubChem (CID 135849755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).