1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol

C47H72N2O4+2 — CID 155789985

About 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol

1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol (PubChem CID 155789985) has the molecular formula C47H72N2O4+2 and a molecular weight of 729.10 g/mol. Its IUPAC name is 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol.

Molecular Properties

• Compound Name: 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol
• PubChem CID: 155789985
• Molecular Formula: C47H72N2O4+2
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.55
• IUPAC Name: 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol
• SMILES: C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC(O)CC4)cc3)cc2)CCC(O)CC1
• InChI: InChI=1S/C47H72N2O4/c1-48(25-19-42(50)20-26-48)23-7-3-5-9-29-52-44-15-11-38(12-16-44)46(47-40-32-36-31-37(34-40)35-41(47)33-36)39-13-17-45(18-14-39)53-30-10-6-4-8-24-49(2)27-21-43(51)22-28-49/h11-18,36-37,40-43,50-51H,3-10,19-35H2,1-2H3/q+2
• InChIKey: OYGDVOXZGOVETJ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol?

The IUPAC name of 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol (CID 155789985) is 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol.

What is the SMILES notation for 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol?

The canonical SMILES for 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol is C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCC(O)CC4)cc3)cc2)CCC(O)CC1.

What is the InChIKey of 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol?

The InChIKey is OYGDVOXZGOVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N2O4/c1-48(25-19-42(50)20-26-48)23-7-3-5-9-29-52-44-15-11-38(12-16-44)46(47-40-32-36-31-37(34-40)35-41(47)33-36)39-13-17-45(18-14-39)53-30-10-6-4-8-24-49(2)27-21-43(51)22-28-49/h11-18,36-37,40-43,50-51H,3-10,19-35H2,1-2H3/q+2.

What are the key properties of 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol?

1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol has a molecular weight of 729.10 g/mol, XLogP of 9.03, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol is sourced from PubChem (CID 155789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).