[4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

C69H130N4O16+2 — CID 163597426

About [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

[4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (PubChem CID 163597426) has the molecular formula C69H130N4O16+2 and a molecular weight of 1271.81 g/mol. Its IUPAC name is [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

Molecular Properties

• Compound Name: [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
• PubChem CID: 163597426
• Molecular Formula: C69H130N4O16+2
• Molecular Weight: 1271.81 g/mol
• Exact Mass: 1270.95
• IUPAC Name: [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
• SMILES: CCCCC(CCCCCCC(CCCC)(C(=O)OCCCOC1CC(C)(C)N([OH2+])C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)[N+](C)(O)C(C)(C)C1)(C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1
• InChI: InChI=1S/C69H129N4O16/c1-20-22-32-68(56(74)86-40-28-36-82-52-44-60(3,4)70(78)61(5,6)45-52,57(75)87-41-29-37-83-53-46-62(7,8)71(79)63(9,10)47-53)34-26-24-25-27-35-69(33-23-21-2,58(76)88-42-30-38-84-54-48-64(11,12)72(80)65(13,14)49-54)59(77)89-43-31-39-85-55-50-66(15,16)73(19,81)67(17,18)51-55/h52-55,78-81H,20-51H2,1-19H3/q+1/p+1
• InChIKey: KDLRWDQGRWBEGL-UHFFFAOYSA-O
• XLogP: 12.52
• TPSA: 235.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.81
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The IUPAC name of [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (CID 163597426) is [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

What is the SMILES notation for [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The canonical SMILES for [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is CCCCC(CCCCCCC(CCCC)(C(=O)OCCCOC1CC(C)(C)N([OH2+])C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)[N+](C)(O)C(C)(C)C1)(C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1)C(=O)OCCCOC1CC(C)(C)N(O)C(C)(C)C1.

What is the InChIKey of [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

The InChIKey is KDLRWDQGRWBEGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H129N4O16/c1-20-22-32-68(56(74)86-40-28-36-82-52-44-60(3,4)70(78)61(5,6)45-52,57(75)87-41-29-37-83-53-46-62(7,8)71(79)63(9,10)47-53)34-26-24-25-27-35-69(33-23-21-2,58(76)88-42-30-38-84-54-48-64(11,12)72(80)65(13,14)49-54)59(77)89-43-31-39-85-55-50-66(15,16)73(19,81)67(17,18)51-55/h52-55,78-81H,20-51H2,1-19H3/q+1/p+1.

What are the key properties of [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?

[4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium has a molecular weight of 1271.81 g/mol, XLogP of 12.52, 37 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-butyl-2-[3-(1-hydroxy-1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl)oxypropoxycarbonyl]-9,9-bis[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropoxycarbonyl]tridecanoyl]oxypropoxy]-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 163597426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).