methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium

C45H62N2O2+2 — CID 11411983

About methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium

methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium (PubChem CID 11411983) has the molecular formula C45H62N2O2+2 and a molecular weight of 663.00 g/mol. Its IUPAC name is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium.

Molecular Properties

• Compound Name: methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium
• PubChem CID: 11411983
• Molecular Formula: C45H62N2O2+2
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.48
• IUPAC Name: methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium
• SMILES: CCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1
• InChI: InChI=1S/C45H62N2O2/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42/h11-26,43-44H,9-10,27-34H2,1-8H3/q+2/t43-,44-/m0/s1
• InChIKey: DQIVEOASMZOTED-CXNSMIOJSA-N
• XLogP: 9.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.00
LogP ≤ 5	9.99
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 methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium?

The IUPAC name of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium (CID 11411983) is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium.

What is the SMILES notation for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium?

The canonical SMILES for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium is CCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.

What is the InChIKey of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium?

The InChIKey is DQIVEOASMZOTED-CXNSMIOJSA-N. The full InChI is InChI=1S/C45H62N2O2/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42/h11-26,43-44H,9-10,27-34H2,1-8H3/q+2/t43-,44-/m0/s1.

What are the key properties of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium?

methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium has a molecular weight of 663.00 g/mol, XLogP of 9.99, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 11411983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).