[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium

C52H71N2O4+ — CID 59953838

About [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium

[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium (PubChem CID 59953838) has the molecular formula C52H71N2O4+ and a molecular weight of 788.15 g/mol. Its IUPAC name is [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium.

Molecular Properties

• Compound Name: [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
• PubChem CID: 59953838
• Molecular Formula: C52H71N2O4+
• Molecular Weight: 788.15 g/mol
• Exact Mass: 787.54
• IUPAC Name: [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
• SMILES: COC(C)C(/C=[N+](\C)[C@@H](c1c(C)cc(C)cc1C)[C@H](c1c(C)cc(C)cc1C)N(C)CC(C(=O)c1c(C)cc(C)cc1C)C(C)OC)C(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C52H71N2O4/c1-29-19-33(5)45(34(6)20-29)49(53(15)27-43(41(13)57-17)51(55)47-37(9)23-31(3)24-38(47)10)50(46-35(7)21-30(2)22-36(46)8)54(16)28-44(42(14)58-18)52(56)48-39(11)25-32(4)26-40(48)12/h19-27,41-44,49-50H,28H2,1-18H3/q+1/b53-27+/t41?,42?,43?,44?,49-,50-/m0/s1
• InChIKey: MGIWCPLQKQTWNK-KVCKETOJSA-N
• XLogP: 10.88
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.15
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?

The IUPAC name of [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium (CID 59953838) is [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium.

What is the SMILES notation for [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?

The canonical SMILES for [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium is COC(C)C(/C=[N+](\C)[C@@H](c1c(C)cc(C)cc1C)[C@H](c1c(C)cc(C)cc1C)N(C)CC(C(=O)c1c(C)cc(C)cc1C)C(C)OC)C(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?

The InChIKey is MGIWCPLQKQTWNK-KVCKETOJSA-N. The full InChI is InChI=1S/C52H71N2O4/c1-29-19-33(5)45(34(6)20-29)49(53(15)27-43(41(13)57-17)51(55)47-37(9)23-31(3)24-38(47)10)50(46-35(7)21-30(2)22-36(46)8)54(16)28-44(42(14)58-18)52(56)48-39(11)25-32(4)26-40(48)12/h19-27,41-44,49-50H,28H2,1-18H3/q+1/b53-27+/t41?,42?,43?,44?,49-,50-/m0/s1.

What are the key properties of [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium?

[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium has a molecular weight of 788.15 g/mol, XLogP of 10.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium is sourced from PubChem (CID 59953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).