9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

C45H74N6O8 — CID 139554876

About 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 139554876) has the molecular formula C45H74N6O8 and a molecular weight of 827.12 g/mol. Its IUPAC name is 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 139554876
• Molecular Formula: C45H74N6O8
• Molecular Weight: 827.12 g/mol
• Exact Mass: 826.56
• IUPAC Name: 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
• SMILES: CCCCCCC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCCCC)NC(=O)COC(=O)C(C)N(C)C1=O
• InChI: InChI=1S/C45H74N6O8/c1-11-13-15-20-24-34-43(56)50(9)37(27-31(5)6)40(53)48-36(26-30(3)4)44(57)51(10)38(28-33-22-18-17-19-23-33)41(54)47-35(25-21-16-14-12-2)42(55)49(8)32(7)45(58)59-29-39(52)46-34/h17-19,22-23,30-32,34-38H,11-16,20-21,24-29H2,1-10H3,(H,46,52)(H,47,54)(H,48,53)
• InChIKey: OIXOLQAYJIWZNX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.12
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 139554876) is 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is CCCCCCC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCCCC)NC(=O)COC(=O)C(C)N(C)C1=O.

What is the InChIKey of 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The InChIKey is OIXOLQAYJIWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N6O8/c1-11-13-15-20-24-34-43(56)50(9)37(27-31(5)6)40(53)48-36(26-30(3)4)44(57)51(10)38(28-33-22-18-17-19-23-33)41(54)47-35(25-21-16-14-12-2)42(55)49(8)32(7)45(58)59-29-39(52)46-34/h17-19,22-23,30-32,34-38H,11-16,20-21,24-29H2,1-10H3,(H,46,52)(H,47,54)(H,48,53).

What are the key properties of 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?

9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 827.12 g/mol, XLogP of 4.77, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 139554876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).