1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium

C120H152N8O8+8 — CID 102223156

About 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium

1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium (PubChem CID 102223156) has the molecular formula C120H152N8O8+8 and a molecular weight of 1834.58 g/mol. Its IUPAC name is 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium
• PubChem CID: 102223156
• Molecular Formula: C120H152N8O8+8
• Molecular Weight: 1834.58 g/mol
• Exact Mass: 1833.17
• IUPAC Name: 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium
• SMILES: CCCCCCCCCCC1c2cc3c4c(C[n+]5ccc(-c6cc[n+](C)cc6)cc5)c2OCOc2c1cc1c(c2C[n+]2ccc(-c5cc[n+](C)cc5)cc2)OCOc2c(cc5c(c2C[n+]2ccc(-c6cc[n+](C)cc6)cc2)OCOc2c(cc(c(c2C[n+]2ccc(-c6cc[n+](C)cc6)cc2)OCO4)C3CCCCCCCCCC)C5CCCCCCCCCC)C1CCCCCCCCCC
• InChI: InChI=1S/C120H152N8O8/c1-9-13-17-21-25-29-33-37-41-97-101-77-103-98(42-38-34-30-26-22-18-14-10-2)105-79-107-100(44-40-36-32-28-24-20-16-12-4)108-80-106-99(43-39-35-31-27-23-19-15-11-3)104-78-102(97)114-110(82-126-71-55-94(56-72-126)90-47-63-122(6)64-48-90)116(104)132-87-134-118(106)112(84-128-75-59-96(60-76-128)92-51-67-124(8)68-52-92)120(108)136-88-135-119(107)111(83-127-73-57-95(58-74-127)91-49-65-123(7)66-50-91)117(105)133-86-131-115(103)109(113(101)129-85-130-114)81-125-69-53-93(54-70-125)89-45-61-121(5)62-46-89/h45-80,97-100H,9-44,81-88H2,1-8H3/q+8
• InChIKey: CUPVBKKAHQZFEO-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 104.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1834.58
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium?

The IUPAC name of 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium (CID 102223156) is 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium?

The canonical SMILES for 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium is CCCCCCCCCCC1c2cc3c4c(C[n+]5ccc(-c6cc[n+](C)cc6)cc5)c2OCOc2c1cc1c(c2C[n+]2ccc(-c5cc[n+](C)cc5)cc2)OCOc2c(cc5c(c2C[n+]2ccc(-c6cc[n+](C)cc6)cc2)OCOc2c(cc(c(c2C[n+]2ccc(-c6cc[n+](C)cc6)cc2)OCO4)C3CCCCCCCCCC)C5CCCCCCCCCC)C1CCCCCCCCCC.

What is the InChIKey of 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium?

The InChIKey is CUPVBKKAHQZFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H152N8O8/c1-9-13-17-21-25-29-33-37-41-97-101-77-103-98(42-38-34-30-26-22-18-14-10-2)105-79-107-100(44-40-36-32-28-24-20-16-12-4)108-80-106-99(43-39-35-31-27-23-19-15-11-3)104-78-102(97)114-110(82-126-71-55-94(56-72-126)90-47-63-122(6)64-48-90)116(104)132-87-134-118(106)112(84-128-75-59-96(60-76-128)92-51-67-124(8)68-52-92)120(108)136-88-135-119(107)111(83-127-73-57-95(58-74-127)91-49-65-123(7)66-50-91)117(105)133-86-131-115(103)109(113(101)129-85-130-114)81-125-69-53-93(54-70-125)89-45-61-121(5)62-46-89/h45-80,97-100H,9-44,81-88H2,1-8H3/q+8.

What are the key properties of 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium?

1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium has a molecular weight of 1834.58 g/mol, XLogP of 24.87, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-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-4-yl]pyridin-1-ium is sourced from PubChem (CID 102223156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).