(R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium

C33H52NO3+ — CID 124768456

About (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium

(R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium (PubChem CID 124768456) has the molecular formula C33H52NO3+ and a molecular weight of 510.78 g/mol. Its IUPAC name is (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium.

Molecular Properties

• Compound Name: (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium
• PubChem CID: 124768456
• Molecular Formula: C33H52NO3+
• Molecular Weight: 510.78 g/mol
• Exact Mass: 510.39
• IUPAC Name: (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N@@+](C)(Cc2ccccc2)C2CCCCC2)cc1
• InChI: InChI=1S/C33H52NO3/c1-32(2,3)26-33(4,5)28-17-19-31(20-18-28)37-22-21-36-25-30(35)24-34(6,29-15-11-8-12-16-29)23-27-13-9-7-10-14-27/h7,9-10,13-14,17-20,29-30,35H,8,11-12,15-16,21-26H2,1-6H3/q+1/t30-,34-/m1/s1
• InChIKey: PRONGAWLQZADHF-KAODMTDESA-N
• XLogP: 7.14
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium?

The IUPAC name of (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium (CID 124768456) is (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium.

What is the SMILES notation for (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium?

The canonical SMILES for (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium is CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N@@+](C)(Cc2ccccc2)C2CCCCC2)cc1.

What is the InChIKey of (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium?

The InChIKey is PRONGAWLQZADHF-KAODMTDESA-N. The full InChI is InChI=1S/C33H52NO3/c1-32(2,3)26-33(4,5)28-17-19-31(20-18-28)37-22-21-36-25-30(35)24-34(6,29-15-11-8-12-16-29)23-27-13-9-7-10-14-27/h7,9-10,13-14,17-20,29-30,35H,8,11-12,15-16,21-26H2,1-6H3/q+1/t30-,34-/m1/s1.

What are the key properties of (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium?

(R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium has a molecular weight of 510.78 g/mol, XLogP of 7.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium is sourced from PubChem (CID 124768456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).