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

C46H56N6O2+2 — CID 136861117

IUPAC4-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
SMILESC[n+]1cn(Cc2cc(C(C)(C)C)cc(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(C(C)(C)C)cc(Cn4c[n+](C)c5ccccc54)c3O)c2O)c2ccccc21
InChIInChI=1S/C46H54N6O2/c1-45(2,3)35-21-31(43(53)33(23-35)27-51-29-49(7)39-17-11-13-19-41(39)51)25-47-37-15-9-10-16-38(37)48-26-32-22-36(46(4,5)6)24-34(44(32)54)28-52-30-50(8)40-18-12-14-20-42(40)52/h11-14,17-26,29-30,37-38H,9-10,15-16,27-28H2,1-8H3/p+2/t37-,38-/m1/s1
InChIKeyGCSYLXSVPBRXCI-XPSQVAKYSA-P
MW724.99 g/mol
LogP8.20
Rot. Bonds8

About 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

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 (PubChem CID 136861117) has the molecular formula C46H56N6O2+2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID136861117
Molecular FormulaC46H56N6O2+2
Molecular Weight724.99 g/mol
Exact Mass724.45
IUPAC Name4-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
SMILESC[n+]1cn(Cc2cc(C(C)(C)C)cc(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(C(C)(C)C)cc(Cn4c[n+](C)c5ccccc54)c3O)c2O)c2ccccc21
InChIInChI=1S/C46H54N6O2/c1-45(2,3)35-21-31(43(53)33(23-35)27-51-29-49(7)39-17-11-13-19-41(39)51)25-47-37-15-9-10-16-38(37)48-26-32-22-36(46(4,5)6)24-34(44(32)54)28-52-30-50(8)40-18-12-14-20-42(40)52/h11-14,17-26,29-30,37-38H,9-10,15-16,27-28H2,1-8H3/p+2/t37-,38-/m1/s1
InChIKeyGCSYLXSVPBRXCI-XPSQVAKYSA-P
XLogP8.20
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1cn(Cc2cc(C(C)(C)C)cc(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(C(C)(C)C)cc(Cn4c[n+](C)c5ccccc54)c3O)c2O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is GCSYLXSVPBRXCI-XPSQVAKYSA-P. The full InChI is InChI=1S/C46H54N6O2/c1-45(2,3)35-21-31(43(53)33(23-35)27-51-29-49(7)39-17-11-13-19-41(39)51)25-47-37-15-9-10-16-38(37)48-26-32-22-36(46(4,5)6)24-34(44(32)54)28-52-30-50(8)40-18-12-14-20-42(40)52/h11-14,17-26,29-30,37-38H,9-10,15-16,27-28H2,1-8H3/p+2/t37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 724.99 g/mol, XLogP of 8.20, 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-[[(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 is sourced from PubChem (CID 136861117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).