4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid

C40H60CrN5O6+ — CID 140659315

About 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid

4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid (PubChem CID 140659315) has the molecular formula C40H60CrN5O6+ and a molecular weight of 758.94 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid
• PubChem CID: 140659315
• Molecular Formula: C40H60CrN5O6+
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.39
• IUPAC Name: 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid
• SMILES: CCN1CC[N+]2=C1N(CCCc1cc(C(C)(C)C)cc(/C=N/CC/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c1O)CC2.O=C(O)C(=O)O.[Cr]
• InChI: InChI=1S/C38H57N5O2.C2H2O4.Cr/c1-11-41-17-18-43-20-19-42(35(41)43)16-12-13-27-21-30(36(2,3)4)22-28(33(27)44)25-39-14-15-40-26-29-23-31(37(5,6)7)24-32(34(29)45)38(8,9)10;3-1(4)2(5)6;/h21-26H,11-20H2,1-10H3,(H-,39,40,44,45);(H,3,4)(H,5,6);/p+1
• InChIKey: XMCQNVJQKHBPJB-UHFFFAOYSA-O
• XLogP: 5.63
• TPSA: 149.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid?

The IUPAC name of 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid (CID 140659315) is 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid.

What is the SMILES notation for 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid?

The canonical SMILES for 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid is CCN1CC[N+]2=C1N(CCCc1cc(C(C)(C)C)cc(/C=N/CC/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c1O)CC2.O=C(O)C(=O)O.[Cr].

What is the InChIKey of 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid?

The InChIKey is XMCQNVJQKHBPJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H57N5O2.C2H2O4.Cr/c1-11-41-17-18-43-20-19-42(35(41)43)16-12-13-27-21-30(36(2,3)4)22-28(33(27)44)25-39-14-15-40-26-29-23-31(37(5,6)7)24-32(34(29)45)38(8,9)10;3-1(4)2(5)6;/h21-26H,11-20H2,1-10H3,(H-,39,40,44,45);(H,3,4)(H,5,6);/p+1.

What are the key properties of 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid?

4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid has a molecular weight of 758.94 g/mol, XLogP of 5.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(1-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-7-yl)propyl]phenol;chromium;oxalic acid is sourced from PubChem (CID 140659315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).