6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C64H82N12O4+4 — CID 135526934

About 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135526934) has the molecular formula C64H82N12O4+4 and a molecular weight of 1083.44 g/mol. Its IUPAC name is 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 135526934
• Molecular Formula: C64H82N12O4+4
• Molecular Weight: 1083.44 g/mol
• Exact Mass: 1082.66
• IUPAC Name: 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: C[N+]1(CCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCC[N+]6(C)CCCCC6)cc52)-c2ccc(OCC[N+]5(C)CCCCC5)cc2-4)c2ccc(OCC[N+]4(C)CCCCC4)cc32)CCCCC1
• InChI: InChI=1S/C64H82N12O4/c1-73(25-9-5-10-26-73)33-37-77-45-17-21-49-53(41-45)61-65-57(49)70-62-55-43-47(79-39-35-75(3)29-13-7-14-30-75)19-23-51(55)59(67-62)72-64-56-44-48(80-40-36-76(4)31-15-8-16-32-76)20-24-52(56)60(68-64)71-63-54-42-46(18-22-50(54)58(66-63)69-61)78-38-34-74(2)27-11-6-12-28-74/h17-24,41-44H,5-16,25-40H2,1-4H3,(H2,65,66,67,68,69,70,71,72)/q+4
• InChIKey: ZPNDDVZSDRBIQM-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.44
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135526934) is 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is C[N+]1(CCOc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(OCC[N+]6(C)CCCCC6)cc52)-c2ccc(OCC[N+]5(C)CCCCC5)cc2-4)c2ccc(OCC[N+]4(C)CCCCC4)cc32)CCCCC1.

What is the InChIKey of 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is ZPNDDVZSDRBIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N12O4/c1-73(25-9-5-10-26-73)33-37-77-45-17-21-49-53(41-45)61-65-57(49)70-62-55-43-47(79-39-35-75(3)29-13-7-14-30-75)19-23-51(55)59(67-62)72-64-56-44-48(80-40-36-76(4)31-15-8-16-32-76)20-24-52(56)60(68-64)71-63-54-42-46(18-22-50(54)58(66-63)69-61)78-38-34-74(2)27-11-6-12-28-74/h17-24,41-44H,5-16,25-40H2,1-4H3,(H2,65,66,67,68,69,70,71,72)/q+4.

What are the key properties of 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1083.44 g/mol, XLogP of 10.91, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,24,33-tetrakis[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135526934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).