[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium

C44H60N2O6+2 — CID 11286112

About [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium

[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium (PubChem CID 11286112) has the molecular formula C44H60N2O6+2 and a molecular weight of 712.97 g/mol. Its IUPAC name is [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

• Compound Name: [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium
• PubChem CID: 11286112
• Molecular Formula: C44H60N2O6+2
• Molecular Weight: 712.97 g/mol
• Exact Mass: 712.44
• IUPAC Name: [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium
• SMILES: COc1ccc(C[N+](C)(Cc2ccc(OC)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H60N2O6/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36/h11-26,41-42H,27-32H2,1-10H3/q+2/t41-,42-/m0/s1
• InChIKey: KGLGEAXTKZVRIS-COCZKOEFSA-N
• XLogP: 8.26
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.97
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium (CID 11286112) is [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium.

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

The canonical SMILES for [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[N+](C)(Cc2ccc(OC)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.

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

The InChIKey is KGLGEAXTKZVRIS-COCZKOEFSA-N. The full InChI is InChI=1S/C44H60N2O6/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36/h11-26,41-42H,27-32H2,1-10H3/q+2/t41-,42-/m0/s1.

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

[(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 712.97 g/mol, XLogP of 8.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 11286112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).