2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole

C70H88N6O11 — CID 102334866

About 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole

2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole (PubChem CID 102334866) has the molecular formula C70H88N6O11 and a molecular weight of 1189.50 g/mol. Its IUPAC name is 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole.

Molecular Properties

• Compound Name: 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole
• PubChem CID: 102334866
• Molecular Formula: C70H88N6O11
• Molecular Weight: 1189.50 g/mol
• Exact Mass: 1188.65
• IUPAC Name: 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole
• SMILES: CCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2COCc2nccn2C)OCOc2c(cc5c(c2COCc2nccn2C)OCOc2c(cc(c(c2COCc2nccn2C)OCO4)C3CCCCC)C5CCCCC)C1CCCCC
• InChI: InChI=1S/C70H88N6O11/c1-8-12-16-20-45-49-30-50-46(21-17-13-9-2)52-32-54-48(23-19-15-11-4)56-33-55-47(22-18-14-10-3)53-31-51(45)65-57(35-77-38-62-71-24-27-74(62)5)67(53)84-43-86-69(55)59(37-79-40-64-73-26-29-76(64)7)70(56)87-44-85-68(54)58(36-78-39-63-72-25-28-75(63)6)66(52)83-42-81-61(50)34-60(49)80-41-82-65/h24-34,45-48H,8-23,35-44H2,1-7H3
• InChIKey: FMOOYRCDEQCFES-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 154.99 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.50
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole?

The IUPAC name of 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole (CID 102334866) is 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole.

What is the SMILES notation for 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole?

The canonical SMILES for 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole is CCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2COCc2nccn2C)OCOc2c(cc5c(c2COCc2nccn2C)OCOc2c(cc(c(c2COCc2nccn2C)OCO4)C3CCCCC)C5CCCCC)C1CCCCC.

What is the InChIKey of 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole?

The InChIKey is FMOOYRCDEQCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H88N6O11/c1-8-12-16-20-45-49-30-50-46(21-17-13-9-2)52-32-54-48(23-19-15-11-4)56-33-55-47(22-18-14-10-3)53-31-51(45)65-57(35-77-38-62-71-24-27-74(62)5)67(53)84-43-86-69(55)59(37-79-40-64-73-26-29-76(64)7)70(56)87-44-85-68(54)58(36-78-39-63-72-25-28-75(63)6)66(52)83-42-81-61(50)34-60(49)80-41-82-65/h24-34,45-48H,8-23,35-44H2,1-7H3.

What are the key properties of 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole?

2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole has a molecular weight of 1189.50 g/mol, XLogP of 15.11, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12,18-bis[(1-methylimidazol-2-yl)methoxymethyl]-25,29,33,37-tetrapentyl-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]methoxymethyl]-1-methylimidazole is sourced from PubChem (CID 102334866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).