dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium

C39H50N2O2+2 — CID 101215737

About dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium

dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium (PubChem CID 101215737) has the molecular formula C39H50N2O2+2 and a molecular weight of 578.84 g/mol. Its IUPAC name is dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium.

Molecular Properties

• Compound Name: dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium
• PubChem CID: 101215737
• Molecular Formula: C39H50N2O2+2
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.39
• IUPAC Name: dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium
• SMILES: CC(C)(C)C1O[C@@H](C[N+](C)(Cc2ccccc2)Cc2ccccc2)[C@H](C[N+](C)(Cc2ccccc2)Cc2ccccc2)O1
• InChI: InChI=1S/C39H50N2O2/c1-39(2,3)38-42-36(30-40(4,26-32-18-10-6-11-19-32)27-33-20-12-7-13-21-33)37(43-38)31-41(5,28-34-22-14-8-15-23-34)29-35-24-16-9-17-25-35/h6-25,36-38H,26-31H2,1-5H3/q+2/t36-,37-/m0/s1
• InChIKey: ZGMYOUJNZIATHG-BCRBLDSWSA-N
• XLogP: 7.84
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium?

The IUPAC name of dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium (CID 101215737) is dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium.

What is the SMILES notation for dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium?

The canonical SMILES for dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium is CC(C)(C)C1O[C@@H](C[N+](C)(Cc2ccccc2)Cc2ccccc2)[C@H](C[N+](C)(Cc2ccccc2)Cc2ccccc2)O1.

What is the InChIKey of dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium?

The InChIKey is ZGMYOUJNZIATHG-BCRBLDSWSA-N. The full InChI is InChI=1S/C39H50N2O2/c1-39(2,3)38-42-36(30-40(4,26-32-18-10-6-11-19-32)27-33-20-12-7-13-21-33)37(43-38)31-41(5,28-34-22-14-8-15-23-34)29-35-24-16-9-17-25-35/h6-25,36-38H,26-31H2,1-5H3/q+2/t36-,37-/m0/s1.

What are the key properties of dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium?

dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium has a molecular weight of 578.84 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium is sourced from PubChem (CID 101215737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).