acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese

C51H58Mn2N10O3 — CID 59800588

IUPACacetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese
SMILESCC(=O)O.CCn1c(CN(Cc2cc(C)cc(CN(Cc3nc4ccccc4n3CC)Cc3nc4ccccc4n3CC)c2O)Cc2nc3ccccc3n2CC)nc2ccccc21.[Mn].[Mn]
InChIInChI=1S/C49H54N10O.C2H4O2.2Mn/c1-6-56-41-22-14-10-18-37(41)50-45(56)30-54(31-46-51-38-19-11-15-23-42(38)57(46)7-2)28-35-26-34(5)27-36(49(35)60)29-55(32-47-52-39-20-12-16-24-43(39)58(47)8-3)33-48-53-40-21-13-17-25-44(40)59(48)9-4;1-2(3)4;;/h10-27,60H,6-9,28-33H2,1-5H3;1H3,(H,3,4);;
InChIKeyRROFBIWJHXWDTG-UHFFFAOYSA-N
MW968.97 g/mol
LogP9.67
Rot. Bonds16

About acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese

acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese (PubChem CID 59800588) has the molecular formula C51H58Mn2N10O3 and a molecular weight of 968.97 g/mol. Its IUPAC name is acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese.

Molecular Properties

Compound Nameacetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese
PubChem CID59800588
Molecular FormulaC51H58Mn2N10O3
Molecular Weight968.97 g/mol
Exact Mass968.35
IUPAC Nameacetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese
SMILESCC(=O)O.CCn1c(CN(Cc2cc(C)cc(CN(Cc3nc4ccccc4n3CC)Cc3nc4ccccc4n3CC)c2O)Cc2nc3ccccc3n2CC)nc2ccccc21.[Mn].[Mn]
InChIInChI=1S/C49H54N10O.C2H4O2.2Mn/c1-6-56-41-22-14-10-18-37(41)50-45(56)30-54(31-46-51-38-19-11-15-23-42(38)57(46)7-2)28-35-26-34(5)27-36(49(35)60)29-55(32-47-52-39-20-12-16-24-43(39)58(47)8-3)33-48-53-40-21-13-17-25-44(40)59(48)9-4;1-2(3)4;;/h10-27,60H,6-9,28-33H2,1-5H3;1H3,(H,3,4);;
InChIKeyRROFBIWJHXWDTG-UHFFFAOYSA-N
XLogP9.67
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.97
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis[bis(2-benzimidazolyl-methyl)aminomethyl]-4-methylphenol
CID 15794189
2,6-Bis[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenol
CID 91177914
2,6-Bis(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-methylphenol
CID 136742168
ZINC bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
CID 139041400
6-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-2-[(6S)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-4-methylphenol;N,N-dimethylformamide;hydrate
CID 139135391
Dioxidanium;bis(2-[[ethyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenolate);nickel(2+);bis(nickel(3+));tetraacetate;tetrahydrate
CID 168307747
2-[[Bis[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;3-[3-(2-carboxylatoethyl)phenyl]propanoate;iron(3+);iron(4+);diperchlorate
CID 168338289
Tetracopper;dioxidanium;bis(acetonitrile);bis(2,4,6-tris(1-benzylbenzimidazol-2-yl)phenolate);hexanitrate
CID 168345128
Dizinc;bis(2-[[(1-benzylbenzimidazol-2-yl)methyl-cyclohexylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate);bis(bis(trimethylsilyl)azanide)
CID 168350860
2,6-Bis[bis(2-(1-(4-ethenylphenyl))-benzimidazolylmethyl)aminomethyl]-4-methylphenol
CID 172879431
2,6-Bis[[bis[[1-[(4-ethenylphenyl)methyl]benzimidazol-2-yl]methyl]amino]methyl]-4-methylphenol
CID 57540465
Acetic acid;2,6-bis[[bis[[1-[(4-ethenylphenyl)methyl]benzimidazol-2-yl]methyl]amino]methyl]-4-methylphenol;manganese
CID 57540475

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese?
The IUPAC name of acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese (CID 59800588) is acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese.
What is the SMILES notation for acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese?
The canonical SMILES for acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese is CC(=O)O.CCn1c(CN(Cc2cc(C)cc(CN(Cc3nc4ccccc4n3CC)Cc3nc4ccccc4n3CC)c2O)Cc2nc3ccccc3n2CC)nc2ccccc21.[Mn].[Mn].
What is the InChIKey of acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese?
The InChIKey is RROFBIWJHXWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N10O.C2H4O2.2Mn/c1-6-56-41-22-14-10-18-37(41)50-45(56)30-54(31-46-51-38-19-11-15-23-42(38)57(46)7-2)28-35-26-34(5)27-36(49(35)60)29-55(32-47-52-39-20-12-16-24-43(39)58(47)8-3)33-48-53-40-21-13-17-25-44(40)59(48)9-4;1-2(3)4;;/h10-27,60H,6-9,28-33H2,1-5H3;1H3,(H,3,4);;.
What are the key properties of acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese?
acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese has a molecular weight of 968.97 g/mol, XLogP of 9.67, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-bis[[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]methyl]-4-methylphenol;manganese is sourced from PubChem (CID 59800588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).