1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide

C60H56Br4N4O8 — CID 15399919

About 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide

1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide (PubChem CID 15399919) has the molecular formula C60H56Br4N4O8 and a molecular weight of 1280.74 g/mol. Its IUPAC name is 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide.

Molecular Properties

• Compound Name: 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide
• PubChem CID: 15399919
• Molecular Formula: C60H56Br4N4O8
• Molecular Weight: 1280.74 g/mol
• Exact Mass: 1276.08
• IUPAC Name: 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide
• SMILES: CC1c2cc3c4c(C[n+]5ccccc5)c2OCOc2c1cc1c(c2C[n+]2ccccc2)OCOc2c(cc5c(c2C[n+]2ccccc2)OCOc2c(cc(c(c2C[n+]2ccccc2)OCO4)C3C)C5C)C1C.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C60H56N4O8.4BrH/c1-37-41-25-43-38(2)45-27-47-40(4)48-28-46-39(3)44-26-42(37)54-50(30-62-19-11-6-12-20-62)56(44)68-35-70-58(46)52(32-64-23-15-8-16-24-64)60(48)72-36-71-59(47)51(31-63-21-13-7-14-22-63)57(45)69-34-67-55(43)49(53(41)65-33-66-54)29-61-17-9-5-10-18-61;;;;/h5-28,37-40H,29-36H2,1-4H3;4*1H/q+4;;;;/p-4
• InChIKey: OQJGQXVAWSNAMC-UHFFFAOYSA-J
• XLogP: -3.12
• TPSA: 89.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1280.74
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide?

The IUPAC name of 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide (CID 15399919) is 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide.

What is the SMILES notation for 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide?

The canonical SMILES for 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide is CC1c2cc3c4c(C[n+]5ccccc5)c2OCOc2c1cc1c(c2C[n+]2ccccc2)OCOc2c(cc5c(c2C[n+]2ccccc2)OCOc2c(cc(c(c2C[n+]2ccccc2)OCO4)C3C)C5C)C1C.[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide?

The InChIKey is OQJGQXVAWSNAMC-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H56N4O8.4BrH/c1-37-41-25-43-38(2)45-27-47-40(4)48-28-46-39(3)44-26-42(37)54-50(30-62-19-11-6-12-20-62)56(44)68-35-70-58(46)52(32-64-23-15-8-16-24-64)60(48)72-36-71-59(47)51(31-63-21-13-7-14-22-63)57(45)69-34-67-55(43)49(53(41)65-33-66-54)29-61-17-9-5-10-18-61;;;;/h5-28,37-40H,29-36H2,1-4H3;4*1H/q+4;;;;/p-4.

What are the key properties of 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide?

1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide has a molecular weight of 1280.74 g/mol, XLogP of -3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[25,29,33,37-tetramethyl-12,18,39-tris(pyridin-1-ium-1-ylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium tetrabromide is sourced from PubChem (CID 15399919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).