5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide

C56H69N11O6S3 — CID 172960476

About 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide

5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide (PubChem CID 172960476) has the molecular formula C56H69N11O6S3 and a molecular weight of 1088.44 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide.

Molecular Properties

• Compound Name: 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide
• PubChem CID: 172960476
• Molecular Formula: C56H69N11O6S3
• Molecular Weight: 1088.44 g/mol
• Exact Mass: 1087.46
• IUPAC Name: 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc2c3nc4nc(nc5nc(nc6nc([nH]c([nH]3)c2c1)-c1ccccc1-6)-c1c-5cccc1S(=O)(=O)N(CCCC)CCCC)-c1cccc(S(=O)(=O)N(CCCC)CCCC)c1-4
• InChI: InChI=1S/C56H69N11O6S3/c1-7-13-31-65(32-14-8-2)74(68,69)38-29-30-41-44(37-38)54-58-49-39-23-19-20-24-40(39)50(57-49)61-55-47-42(25-21-27-45(47)75(70,71)66(33-15-9-3)34-16-10-4)52(63-55)60-53-43-26-22-28-46(48(43)56(64-53)62-51(41)59-54)76(72,73)67(35-17-11-5)36-18-12-6/h19-30,37H,7-18,31-36H2,1-6H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: JABHWSGYIURAPR-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 221.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.44
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide?

The IUPAC name of 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide (CID 172960476) is 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide.

What is the SMILES notation for 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide?

The canonical SMILES for 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc2c3nc4nc(nc5nc(nc6nc([nH]c([nH]3)c2c1)-c1ccccc1-6)-c1c-5cccc1S(=O)(=O)N(CCCC)CCCC)-c1cccc(S(=O)(=O)N(CCCC)CCCC)c1-4.

What is the InChIKey of 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide?

The InChIKey is JABHWSGYIURAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N11O6S3/c1-7-13-31-65(32-14-8-2)74(68,69)38-29-30-41-44(37-38)54-58-49-39-23-19-20-24-40(39)50(57-49)61-55-47-42(25-21-27-45(47)75(70,71)66(33-15-9-3)34-16-10-4)52(63-55)60-53-43-26-22-28-46(48(43)56(64-53)62-51(41)59-54)76(72,73)67(35-17-11-5)36-18-12-6/h19-30,37H,7-18,31-36H2,1-6H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide?

5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide has a molecular weight of 1088.44 g/mol, XLogP of 11.55, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,17-N,17-N,25-N,25-N-hexabutyl-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(39),13(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,17,25-trisulfonamide is sourced from PubChem (CID 172960476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).