(R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium

C27H46NO2+ — CID 124768194

About (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium

(R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium (PubChem CID 124768194) has the molecular formula C27H46NO2+ and a molecular weight of 416.67 g/mol. Its IUPAC name is (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium
• PubChem CID: 124768194
• Molecular Formula: C27H46NO2+
• Molecular Weight: 416.67 g/mol
• Exact Mass: 416.35
• IUPAC Name: (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium
• SMILES: C=CC[N@+](C)(C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1
• InChI: InChI=1S/C27H46NO2/c1-8-18-28(7,23-12-10-9-11-13-23)19-24(29)20-30-25-16-14-22(15-17-25)27(5,6)21-26(2,3)4/h8,14-17,23-24,29H,1,9-13,18-21H2,2-7H3/q+1/t24-,28+/m0/s1
• InChIKey: GETBUQMZUFEKDG-RBJSKKJNSA-N
• XLogP: 6.11
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium?

The IUPAC name of (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium (CID 124768194) is (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium.

What is the SMILES notation for (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium?

The canonical SMILES for (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium is C=CC[N@+](C)(C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium?

The InChIKey is GETBUQMZUFEKDG-RBJSKKJNSA-N. The full InChI is InChI=1S/C27H46NO2/c1-8-18-28(7,23-12-10-9-11-13-23)19-24(29)20-30-25-16-14-22(15-17-25)27(5,6)21-26(2,3)4/h8,14-17,23-24,29H,1,9-13,18-21H2,2-7H3/q+1/t24-,28+/m0/s1.

What are the key properties of (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium?

(R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium has a molecular weight of 416.67 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[(2S)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-methyl-prop-2-enylazanium is sourced from PubChem (CID 124768194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).