ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole

C45H60N6O9 — CID 139144903

About ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole

ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole (PubChem CID 139144903) has the molecular formula C45H60N6O9 and a molecular weight of 829.01 g/mol. Its IUPAC name is ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole.

Molecular Properties

• Compound Name: ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole
• PubChem CID: 139144903
• Molecular Formula: C45H60N6O9
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.44
• IUPAC Name: ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole
• SMILES: CCO.CCO.CCO.COc1cc2c(cc1OCc1nccn1C)Cc1cc(OC)c(OCc3nccn3C)cc1Cc1cc(OC)c(OCc3nccn3C)cc1C2
• InChI: InChI=1S/C39H42N6O6.3C2H6O/c1-43-10-7-40-37(43)22-49-34-19-28-13-26-17-32(47-5)36(51-24-39-42-9-12-45(39)3)21-30(26)15-27-18-33(48-6)35(50-23-38-41-8-11-44(38)2)20-29(27)14-25(28)16-31(34)46-4;3*1-2-3/h7-12,16-21H,13-15,22-24H2,1-6H3;3*3H,2H2,1H3
• InChIKey: UHDFYZJQTZZMFZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 169.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole?

The IUPAC name of ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole (CID 139144903) is ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole.

What is the SMILES notation for ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole?

The canonical SMILES for ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole is CCO.CCO.CCO.COc1cc2c(cc1OCc1nccn1C)Cc1cc(OC)c(OCc3nccn3C)cc1Cc1cc(OC)c(OCc3nccn3C)cc1C2.

What is the InChIKey of ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole?

The InChIKey is UHDFYZJQTZZMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O6.3C2H6O/c1-43-10-7-40-37(43)22-49-34-19-28-13-26-17-32(47-5)36(51-24-39-42-9-12-45(39)3)21-30(26)15-27-18-33(48-6)35(50-23-38-41-8-11-44(38)2)20-29(27)14-25(28)16-31(34)46-4;3*1-2-3/h7-12,16-21H,13-15,22-24H2,1-6H3;3*3H,2H2,1H3.

What are the key properties of ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole?

ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole has a molecular weight of 829.01 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole is sourced from PubChem (CID 139144903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).