4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt

C53H87CoN8O2- — CID 159348340

IUPAC4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt
SMILESC[N+]1=C2N(CCCc3cc(C(C)(C)C)cc(/C=N/C4CCCCC4/N=C/c4cc(C(C)(C)C)cc(CCCN5CCCN6CCC[N+](C)=C56)c4O)c3O)CCCN2CCC1.[CH3-].[CH3-].[CH3-].[Co]
InChIInChI=1S/C50H76N8O2.3CH3.Co/c1-49(2,3)41-31-37(17-11-23-55-27-15-29-57-25-13-21-53(7)47(55)57)45(59)39(33-41)35-51-43-19-9-10-20-44(43)52-36-40-34-42(50(4,5)6)32-38(46(40)60)18-12-24-56-28-16-30-58-26-14-22-54(8)48(56)58;;;;/h31-36,43-44H,9-30H2,1-8H3;3*1H3;/q;3*-1;/p+2
InChIKeyKGLNHDXYWCNJSV-UHFFFAOYSA-P
MW927.27 g/mol
LogP8.57
Rot. Bonds12

About 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt

4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt (PubChem CID 159348340) has the molecular formula C53H87CoN8O2- and a molecular weight of 927.27 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt
PubChem CID159348340
Molecular FormulaC53H87CoN8O2-
Molecular Weight927.27 g/mol
Exact Mass926.63
IUPAC Name4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt
SMILESC[N+]1=C2N(CCCc3cc(C(C)(C)C)cc(/C=N/C4CCCCC4/N=C/c4cc(C(C)(C)C)cc(CCCN5CCCN6CCC[N+](C)=C56)c4O)c3O)CCCN2CCC1.[CH3-].[CH3-].[CH3-].[Co]
InChIInChI=1S/C50H76N8O2.3CH3.Co/c1-49(2,3)41-31-37(17-11-23-55-27-15-29-57-25-13-21-53(7)47(55)57)45(59)39(33-41)35-51-43-19-9-10-20-44(43)52-36-40-34-42(50(4,5)6)32-38(46(40)60)18-12-24-56-28-16-30-58-26-14-22-54(8)48(56)58;;;;/h31-36,43-44H,9-30H2,1-8H3;3*1H3;/q;3*-1;/p+2
InChIKeyKGLNHDXYWCNJSV-UHFFFAOYSA-P
XLogP8.57
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.27
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
carbanide;cobalt;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4,5-bis[4-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)butyl]phenyl]iminomethyl]phenol;oxalic acid
CID 157361754
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)butyl]phenol
CID 140659402
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)propyl]phenol;cobalt;propanedioic acid
CID 140659370
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
4-tert-butyl-2-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-[3-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)propyl]phenol;chromium;methane;propanedioic acid
CID 159420609
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
CID 136912073
2-[3-(1-benzyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-9-yl)propyl]-6-[[2-[[3-[3-(1-benzyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-9-yl)propyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol;2-[3-(7-benzyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-4-ium-1-yl)propyl]-4-tert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;4-tert-butyl-2-[[2-[[5-tert-butyl-3-[3-(9-ethyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(9-ethyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]phenol;4-tert-butyl-2-[[2-[[5-tert-butyl-3-[3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium-1-yl)propyl]-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;carbanide;chromium;oxalic acid;tetrahydrate
CID 161461577
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
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-[(3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(3-methylbenzimidazol-3-ium-1-yl)methyl]phenol
CID 136861117
2-[3-[[2-hydroxy-3-methyl-5-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenyl]methylideneamino]butan-2-yliminomethyl]-6-methyl-4-[6-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)hexyl]phenol
CID 140659319

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt?
The IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt (CID 159348340) is 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt.
What is the SMILES notation for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt?
The canonical SMILES for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt is C[N+]1=C2N(CCCc3cc(C(C)(C)C)cc(/C=N/C4CCCCC4/N=C/c4cc(C(C)(C)C)cc(CCCN5CCCN6CCC[N+](C)=C56)c4O)c3O)CCCN2CCC1.[CH3-].[CH3-].[CH3-].[Co].
What is the InChIKey of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt?
The InChIKey is KGLNHDXYWCNJSV-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H76N8O2.3CH3.Co/c1-49(2,3)41-31-37(17-11-23-55-27-15-29-57-25-13-21-53(7)47(55)57)45(59)39(33-41)35-51-43-19-9-10-20-44(43)52-36-40-34-42(50(4,5)6)32-38(46(40)60)18-12-24-56-28-16-30-58-26-14-22-54(8)48(56)58;;;;/h31-36,43-44H,9-30H2,1-8H3;3*1H3;/q;3*-1;/p+2.
What are the key properties of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt?
4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt has a molecular weight of 927.27 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[3-(1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-yl)propyl]phenol;carbanide;cobalt is sourced from PubChem (CID 159348340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).