[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium

C26H43N2O+ — CID 7411933

About [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium

[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium (PubChem CID 7411933) has the molecular formula C26H43N2O+ and a molecular weight of 399.64 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium.

Molecular Properties

• Compound Name: [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
• PubChem CID: 7411933
• Molecular Formula: C26H43N2O+
• Molecular Weight: 399.64 g/mol
• Exact Mass: 399.34
• IUPAC Name: [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium
• SMILES: CC(C)CC[NH+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@H](O)C(C)C
• InChI: InChI=1S/C26H42N2O/c1-20(2)14-16-27(19-25(29)21(3)4)18-24-9-8-15-28(24)17-22-10-12-23(13-11-22)26(5,6)7/h8-13,15,20-21,25,29H,14,16-19H2,1-7H3/p+1/t25-/m0/s1
• InChIKey: SBDWNYZLLUVIIZ-VWLOTQADSA-O
• XLogP: 4.28
• TPSA: 29.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium?

The IUPAC name of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium (CID 7411933) is [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium.

What is the SMILES notation for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium?

The canonical SMILES for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium is CC(C)CC[NH+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@H](O)C(C)C.

What is the InChIKey of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium?

The InChIKey is SBDWNYZLLUVIIZ-VWLOTQADSA-O. The full InChI is InChI=1S/C26H42N2O/c1-20(2)14-16-27(19-25(29)21(3)4)18-24-9-8-15-28(24)17-22-10-12-23(13-11-22)26(5,6)7/h8-13,15,20-21,25,29H,14,16-19H2,1-7H3/p+1/t25-/m0/s1.

What are the key properties of [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium?

[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium has a molecular weight of 399.64 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-(3-methylbutyl)azanium is sourced from PubChem (CID 7411933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).