5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide

C64H86N12O8S4 — CID 172960477

About 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide

5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide (PubChem CID 172960477) has the molecular formula C64H86N12O8S4 and a molecular weight of 1279.74 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide.

Molecular Properties

• Compound Name: 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide
• PubChem CID: 172960477
• Molecular Formula: C64H86N12O8S4
• Molecular Weight: 1279.74 g/mol
• Exact Mass: 1278.56
• IUPAC Name: 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2nc(nc3nc([nH]c4[nH]c(n1)c1cc(S(=O)(=O)N(CCCC)CCCC)ccc41)-c1c-3cccc1S(=O)(=O)N(CCCC)CCCC)-c1cccc(S(=O)(=O)N(CCCC)CCCC)c1-2
• InChI: InChI=1S/C64H86N12O8S4/c1-9-17-35-73(36-18-10-2)85(77,78)45-31-33-47-51(43-45)61-65-57(47)69-63-55-49(27-25-29-53(55)87(81,82)75(39-21-13-5)40-22-14-6)59(71-63)67-60-50-28-26-30-54(88(83,84)76(41-23-15-7)42-24-16-8)56(50)64(72-60)70-58-48-34-32-46(44-52(48)62(66-58)68-61)86(79,80)74(37-19-11-3)38-20-12-4/h25-34,43-44H,9-24,35-42H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: UZFTXJZCJWHKLI-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 258.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.74
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The IUPAC name of 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide (CID 172960477) is 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide.

What is the SMILES notation for 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The canonical SMILES for 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)-c1nc-2nc2nc(nc3nc([nH]c4[nH]c(n1)c1cc(S(=O)(=O)N(CCCC)CCCC)ccc41)-c1c-3cccc1S(=O)(=O)N(CCCC)CCCC)-c1cccc(S(=O)(=O)N(CCCC)CCCC)c1-2.

What is the InChIKey of 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

The InChIKey is UZFTXJZCJWHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86N12O8S4/c1-9-17-35-73(36-18-10-2)85(77,78)45-31-33-47-51(43-45)61-65-57(47)69-63-55-49(27-25-29-53(55)87(81,82)75(39-21-13-5)40-22-14-6)59(71-63)67-60-50-28-26-30-54(88(83,84)76(41-23-15-7)42-24-16-8)56(50)64(72-60)70-58-48-34-32-46(44-52(48)62(66-58)68-61)86(79,80)74(37-19-11-3)38-20-12-4/h25-34,43-44H,9-24,35-42H2,1-8H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide?

5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide has a molecular weight of 1279.74 g/mol, XLogP of 13.14, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,17,25,33-tetrasulfonamide is sourced from PubChem (CID 172960477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).