[4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium

C30H49N2O6+ — CID 163784272

About [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium

[4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium (PubChem CID 163784272) has the molecular formula C30H49N2O6+ and a molecular weight of 533.73 g/mol. Its IUPAC name is [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium.

Molecular Properties

• Compound Name: [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
• PubChem CID: 163784272
• Molecular Formula: C30H49N2O6+
• Molecular Weight: 533.73 g/mol
• Exact Mass: 533.36
• IUPAC Name: [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
• SMILES: CC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N([OH2+])C(C)(C(C)C)C3)cc2)CC(C)(C)N1O
• InChI: InChI=1S/C30H48N2O6/c1-19(2)29(9)17-23(15-27(5,6)31(29)35)37-25(33)21-11-13-22(14-12-21)26(34)38-24-16-28(7,8)32(36)30(10,18-24)20(3)4/h11-14,19-20,23-24,35-36H,15-18H2,1-10H3/p+1
• InChIKey: MREVLRIZDWCJIE-UHFFFAOYSA-O
• XLogP: 5.34
• TPSA: 102.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?

The IUPAC name of [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium (CID 163784272) is [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium.

What is the SMILES notation for [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?

The canonical SMILES for [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium is CC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N([OH2+])C(C)(C(C)C)C3)cc2)CC(C)(C)N1O.

What is the InChIKey of [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?

The InChIKey is MREVLRIZDWCJIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H48N2O6/c1-19(2)29(9)17-23(15-27(5,6)31(29)35)37-25(33)21-11-13-22(14-12-21)26(34)38-24-16-28(7,8)32(36)30(10,18-24)20(3)4/h11-14,19-20,23-24,35-36H,15-18H2,1-10H3/p+1.

What are the key properties of [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium?

[4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium has a molecular weight of 533.73 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 163784272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).