4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid

C45H68CrN5O6+ — CID 140659409

About 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid (PubChem CID 140659409) has the molecular formula C45H68CrN5O6+ and a molecular weight of 827.06 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid
• PubChem CID: 140659409
• Molecular Formula: C45H68CrN5O6+
• Molecular Weight: 827.06 g/mol
• Exact Mass: 826.46
• IUPAC Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid
• SMILES: CC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2NCCC3)c1.O=C(O)CC(=O)O.[Cr]
• InChI: InChI=1S/C42H63N5O2.C3H4O4.Cr/c1-40(2,3)32-23-29(15-12-19-46-21-14-22-47-20-13-18-43-39(46)47)37(48)30(24-32)27-44-35-16-10-11-17-36(35)45-28-31-25-33(41(4,5)6)26-34(38(31)49)42(7,8)9;4-2(5)1-3(6)7;/h23-28,35-36H,10-22H2,1-9H3,(H2,44,45,48,49);1H2,(H,4,5)(H,6,7);/p+1
• InChIKey: FSGSXCIEWVCKJR-UHFFFAOYSA-O
• XLogP: 7.38
• TPSA: 158.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.06
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid?

The IUPAC name of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid (CID 140659409) is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid.

What is the SMILES notation for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid?

The canonical SMILES for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid is CC(C)(C)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2NCCC3)c1.O=C(O)CC(=O)O.[Cr].

What is the InChIKey of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid?

The InChIKey is FSGSXCIEWVCKJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H63N5O2.C3H4O4.Cr/c1-40(2,3)32-23-29(15-12-19-46-21-14-22-47-20-13-18-43-39(46)47)37(48)30(24-32)27-44-35-16-10-11-17-36(35)45-28-31-25-33(41(4,5)6)26-34(38(31)49)42(7,8)9;4-2(5)1-3(6)7;/h23-28,35-36H,10-22H2,1-9H3,(H2,44,45,48,49);1H2,(H,4,5)(H,6,7);/p+1.

What are the key properties of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid?

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid has a molecular weight of 827.06 g/mol, XLogP of 7.38, 10 rotatable bonds, 5 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]cyclohexyl]iminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;chromium;propanedioic acid is sourced from PubChem (CID 140659409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).