1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea

C92H144N8O12 — CID 10772854

About 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea

1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea (PubChem CID 10772854) has the molecular formula C92H144N8O12 and a molecular weight of 1554.21 g/mol. Its IUPAC name is 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea.

Molecular Properties

• Compound Name: 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea
• PubChem CID: 10772854
• Molecular Formula: C92H144N8O12
• Molecular Weight: 1554.21 g/mol
• Exact Mass: 1553.09
• IUPAC Name: 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea
• SMILES: CCCCCCCCNC(=O)NCc1c2c3cc4c1OCOc1c(cc5c(c1CNC(=O)NCCCCCCCC)OCOc1c(cc6c(c1CNC(=O)NCCCCCCCC)OCOc1c(cc(c(c1CNC(=O)NCCCCCCCC)OCO2)C3CCCCC)C6CCCCC)C5CCCCC)C4CCCCC
• InChI: InChI=1S/C92H144N8O12/c1-9-17-25-29-33-41-49-93-89(101)97-57-77-81-69-53-70-66(46-38-22-14-6)72-55-74-68(48-40-24-16-8)76-56-75-67(47-39-23-15-7)73-54-71(65(69)45-37-21-13-5)83(107-61-105-81)78(58-98-90(102)94-50-42-34-30-26-18-10-2)85(73)109-63-111-87(75)80(60-100-92(104)96-52-44-36-32-28-20-12-4)88(76)112-64-110-86(74)79(84(72)108-62-106-82(70)77)59-99-91(103)95-51-43-35-31-27-19-11-3/h53-56,65-68H,9-52,57-64H2,1-8H3,(H2,93,97,101)(H2,94,98,102)(H2,95,99,103)(H2,96,100,104)
• InChIKey: YZABFUFJVZXLJB-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 238.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.21
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea?

The IUPAC name of 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea (CID 10772854) is 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea.

What is the SMILES notation for 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea?

The canonical SMILES for 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea is CCCCCCCCNC(=O)NCc1c2c3cc4c1OCOc1c(cc5c(c1CNC(=O)NCCCCCCCC)OCOc1c(cc6c(c1CNC(=O)NCCCCCCCC)OCOc1c(cc(c(c1CNC(=O)NCCCCCCCC)OCO2)C3CCCCC)C6CCCCC)C5CCCCC)C4CCCCC.

What is the InChIKey of 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea?

The InChIKey is YZABFUFJVZXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H144N8O12/c1-9-17-25-29-33-41-49-93-89(101)97-57-77-81-69-53-70-66(46-38-22-14-6)72-55-74-68(48-40-24-16-8)76-56-75-67(47-39-23-15-7)73-54-71(65(69)45-37-21-13-5)83(107-61-105-81)78(58-98-90(102)94-50-42-34-30-26-18-10-2)85(73)109-63-111-87(75)80(60-100-92(104)96-52-44-36-32-28-20-12-4)88(76)112-64-110-86(74)79(84(72)108-62-106-82(70)77)59-99-91(103)95-51-43-35-31-27-19-11-3/h53-56,65-68H,9-52,57-64H2,1-8H3,(H2,93,97,101)(H2,94,98,102)(H2,95,99,103)(H2,96,100,104).

What are the key properties of 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea?

1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea has a molecular weight of 1554.21 g/mol, XLogP of 22.40, 52 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-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]methyl]urea is sourced from PubChem (CID 10772854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).