1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate

C32H61IN2O6 — CID 153368732

About 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate

1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate (PubChem CID 153368732) has the molecular formula C32H61IN2O6 and a molecular weight of 696.75 g/mol. Its IUPAC name is 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate
• PubChem CID: 153368732
• Molecular Formula: C32H61IN2O6
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.36
• IUPAC Name: 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate
• SMILES: CCCCC(CCCI)(C(=O)OCCCOC(C)CC(C)(C)NC)C(=O)OCCCOC1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C32H61IN2O6/c1-10-11-15-32(16-12-17-33,27(36)40-20-13-18-38-25(2)22-29(3,4)34-9)28(37)41-21-14-19-39-26-23-30(5,6)35-31(7,8)24-26/h25-26,34-35H,10-24H2,1-9H3
• InChIKey: SBUQAOMQSVBNOV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate?

The IUPAC name of 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate (CID 153368732) is 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate.

What is the SMILES notation for 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate?

The canonical SMILES for 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate is CCCCC(CCCI)(C(=O)OCCCOC(C)CC(C)(C)NC)C(=O)OCCCOC1CC(C)(C)NC(C)(C)C1.

What is the InChIKey of 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate?

The InChIKey is SBUQAOMQSVBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61IN2O6/c1-10-11-15-32(16-12-17-33,27(36)40-20-13-18-38-25(2)22-29(3,4)34-9)28(37)41-21-14-19-39-26-23-30(5,6)35-31(7,8)24-26/h25-26,34-35H,10-24H2,1-9H3.

What are the key properties of 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate?

1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate has a molecular weight of 696.75 g/mol, XLogP of 6.36, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[4-methyl-4-(methylamino)pentan-2-yl]oxypropyl] 3-O-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 2-butyl-2-(3-iodopropyl)propanedioate is sourced from PubChem (CID 153368732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).