2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)

C28H30MnN4O4+2 — CID 140775404

IUPAC2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)
SMILESOc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2cc(O)ccc2O)Cc2ccccn2)c1.[Mn+2]
InChIInChI=1S/C28H30N4O4.Mn/c33-25-7-9-27(35)21(15-25)17-31(19-23-5-1-3-11-29-23)13-14-32(20-24-6-2-4-12-30-24)18-22-16-26(34)8-10-28(22)36;/h1-12,15-16,33-36H,13-14,17-20H2;/q;+2
InChIKeyOYTLPBVOKDPJSB-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.00
Rot. Bonds11

About 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)

2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+) (PubChem CID 140775404) has the molecular formula C28H30MnN4O4+2 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+).

Molecular Properties

Compound Name2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)
PubChem CID140775404
Molecular FormulaC28H30MnN4O4+2
Molecular Weight541.51 g/mol
Exact Mass541.16
IUPAC Name2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)
SMILESOc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2cc(O)ccc2O)Cc2ccccn2)c1.[Mn+2]
InChIInChI=1S/C28H30N4O4.Mn/c33-25-7-9-27(35)21(15-25)17-31(19-23-5-1-3-11-29-23)13-14-32(20-24-6-2-4-12-30-24)18-22-16-26(34)8-10-28(22)36;/h1-12,15-16,33-36H,13-14,17-20H2;/q;+2
InChIKeyOYTLPBVOKDPJSB-UHFFFAOYSA-N
XLogP4.00
TPSA113.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)?
The IUPAC name of 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+) (CID 140775404) is 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+).
What is the SMILES notation for 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)?
The canonical SMILES for 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+) is Oc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2cc(O)ccc2O)Cc2ccccn2)c1.[Mn+2].
What is the InChIKey of 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)?
The InChIKey is OYTLPBVOKDPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4.Mn/c33-25-7-9-27(35)21(15-25)17-31(19-23-5-1-3-11-29-23)13-14-32(20-24-6-2-4-12-30-24)18-22-16-26(34)8-10-28(22)36;/h1-12,15-16,33-36H,13-14,17-20H2;/q;+2.
What are the key properties of 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+)?
2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+) has a molecular weight of 541.51 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-dihydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol;manganese(2+) is sourced from PubChem (CID 140775404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).