4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol

C42H64N5O2+ — CID 140659242

About 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol (PubChem CID 140659242) has the molecular formula C42H64N5O2+ and a molecular weight of 671.01 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol
• PubChem CID: 140659242
• Molecular Formula: C42H64N5O2+
• Molecular Weight: 671.01 g/mol
• Exact Mass: 670.51
• IUPAC Name: 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol
• SMILES: C[N+]1=C2N(CCCc3cc(C(C)(C)C)cc(/C=N/C4CCCC4/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c3O)CCCN2CCC1
• InChI: InChI=1S/C42H63N5O2/c1-40(2,3)32-23-29(15-12-19-46-21-14-22-47-20-13-18-45(10)39(46)47)37(48)30(24-32)27-43-35-16-11-17-36(35)44-28-31-25-33(41(4,5)6)26-34(38(31)49)42(7,8)9/h23-28,35-36H,11-22H2,1-10H3,(H-,43,44,48,49)/p+1
• InChIKey: AITGOHXDZZTCOJ-UHFFFAOYSA-O
• XLogP: 7.79
• TPSA: 74.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.01
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol?

The IUPAC name of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol (CID 140659242) is 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol?

The canonical SMILES for 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol is C[N+]1=C2N(CCCc3cc(C(C)(C)C)cc(/C=N/C4CCCC4/N=C/c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)c3O)CCCN2CCC1.

What is the InChIKey of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol?

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

What are the key properties of 4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol?

4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol has a molecular weight of 671.01 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 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]cyclopentyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol is sourced from PubChem (CID 140659242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).