6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide

C47H54N14O6S3 — CID 135518460

About 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide

6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide (PubChem CID 135518460) has the molecular formula C47H54N14O6S3 and a molecular weight of 1007.24 g/mol. Its IUPAC name is 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide.

Molecular Properties

• Compound Name: 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide
• PubChem CID: 135518460
• Molecular Formula: C47H54N14O6S3
• Molecular Weight: 1007.24 g/mol
• Exact Mass: 1006.35
• IUPAC Name: 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide
• SMILES: CN(C)CCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)NCCCN(C)C)cc1-3)c1ccc(S(=O)(=O)NCCCN(C)C)cc21
• InChI: InChI=1S/C47H54N14O6S3/c1-59(2)23-9-20-48-68(62,63)29-14-17-34-37(26-29)46-54-42(34)52-40-32-12-7-8-13-33(32)41(51-40)53-45-38-27-30(69(64,65)49-21-10-24-60(3)4)15-18-35(38)43(55-45)57-47-39-28-31(16-19-36(39)44(56-46)58-47)70(66,67)50-22-11-25-61(5)6/h7-8,12-19,26-28,48-50H,9-11,20-25H2,1-6H3,(H2,51,52,53,54,55,56,57,58)
• InChIKey: LXKUOXYAXOXJBL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 257.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.24
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide?

The IUPAC name of 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide (CID 135518460) is 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide.

What is the SMILES notation for 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide?

The canonical SMILES for 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide is CN(C)CCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)NCCCN(C)C)cc1-3)c1ccc(S(=O)(=O)NCCCN(C)C)cc21.

What is the InChIKey of 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide?

The InChIKey is LXKUOXYAXOXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N14O6S3/c1-59(2)23-9-20-48-68(62,63)29-14-17-34-37(26-29)46-54-42(34)52-40-32-12-7-8-13-33(32)41(51-40)53-45-38-27-30(69(64,65)49-21-10-24-60(3)4)15-18-35(38)43(55-45)57-47-39-28-31(16-19-36(39)44(56-46)58-47)70(66,67)50-22-11-25-61(5)6/h7-8,12-19,26-28,48-50H,9-11,20-25H2,1-6H3,(H2,51,52,53,54,55,56,57,58).

What are the key properties of 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide?

6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide has a molecular weight of 1007.24 g/mol, XLogP of 4.56, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,15-N,24-N-tris[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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene-6,15,24-trisulfonamide is sourced from PubChem (CID 135518460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).