4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt

C40H64CoN5O2- — CID 159231556

About 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt

4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt (PubChem CID 159231556) has the molecular formula C40H64CoN5O2- and a molecular weight of 705.92 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt
• PubChem CID: 159231556
• Molecular Formula: C40H64CoN5O2-
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.44
• IUPAC Name: 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt
• SMILES: CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2NCCC3)c1.[CH3-].[CH3-].[Co]
• InChI: InChI=1S/C38H57N5O2.2CH3.Co/c1-36(2,3)30-21-27(13-10-17-42-19-12-20-43-18-11-14-41-35(42)43)33(44)28(22-30)25-39-15-16-40-26-29-23-31(37(4,5)6)24-32(34(29)45)38(7,8)9;;;/h21-26H,10-20H2,1-9H3,(H2,39,40,44,45);2*1H3;/q;2*-1;/p+1
• InChIKey: VQFMACWZZBDZGI-UHFFFAOYSA-O
• XLogP: 7.43
• TPSA: 83.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt?

The IUPAC name of 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt (CID 159231556) is 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt.

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

The canonical SMILES for 4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt is CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(CCCN2CCC[N+]3=C2NCCC3)c1.[CH3-].[CH3-].[Co].

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

The InChIKey is VQFMACWZZBDZGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H57N5O2.2CH3.Co/c1-36(2,3)30-21-27(13-10-17-42-19-12-20-43-18-11-14-41-35(42)43)33(44)28(22-30)25-39-15-16-40-26-29-23-31(37(4,5)6)24-32(34(29)45)38(7,8)9;;;/h21-26H,10-20H2,1-9H3,(H2,39,40,44,45);2*1H3;/q;2*-1;/p+1.

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

4-tert-butyl-2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-6-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt has a molecular weight of 705.92 g/mol, XLogP of 7.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;carbanide;cobalt is sourced from PubChem (CID 159231556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).