tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid

C118H118Cl2Mn3N16O23+2 — CID 162299809

IUPACtris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid
SMILESCl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=CC(=O)O.Oc1ccccc1C(NCCN[C@H](c1ccccn1)c1ccccc1O)c1ccccn1.[Mn+2].[Mn]
InChIInChI=1S/3C30H30N4O6.C26H26N4O2.C2H2O3.2ClH.3Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;31-23-13-3-1-9-19(23)25(21-11-5-7-15-27-21)29-17-18-30-26(22-12-6-8-16-28-22)20-10-2-4-14-24(20)32;3-1-2(4)5;;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);1-16,25-26,29-32H,17-18H2;1H,(H,4,5);2*1H;;;/q;;;;;;;;2*+2/p-2/t3*29-,30?;25-,26?;;;;;;/m0000....../s1
InChIKeyPLBSKMMFOUMORC-QMJHIERVSA-L
MW2364.05 g/mol
LogP15.21
Rot. Bonds49

About tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid

tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid (PubChem CID 162299809) has the molecular formula C118H118Cl2Mn3N16O23+2 and a molecular weight of 2364.05 g/mol. Its IUPAC name is tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid.

Molecular Properties

Compound Nametris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid
PubChem CID162299809
Molecular FormulaC118H118Cl2Mn3N16O23+2
Molecular Weight2364.05 g/mol
Exact Mass2361.61
IUPAC Nametris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid
SMILESCl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=CC(=O)O.Oc1ccccc1C(NCCN[C@H](c1ccccn1)c1ccccc1O)c1ccccn1.[Mn+2].[Mn]
InChIInChI=1S/3C30H30N4O6.C26H26N4O2.C2H2O3.2ClH.3Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;31-23-13-3-1-9-19(23)25(21-11-5-7-15-27-21)29-17-18-30-26(22-12-6-8-16-28-22)20-10-2-4-14-24(20)32;3-1-2(4)5;;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);1-16,25-26,29-32H,17-18H2;1H,(H,4,5);2*1H;;;/q;;;;;;;;2*+2/p-2/t3*29-,30?;25-,26?;;;;;;/m0000....../s1
InChIKeyPLBSKMMFOUMORC-QMJHIERVSA-L
XLogP15.21
TPSA586.63 Ų
H-Bond Donors17
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002364.05
LogP ≤ 515.21
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid
CID 177453649
2-[[2-[[(R)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol
CID 145259803
2-[[(2-hydroxy-5-methoxyphenyl)-(1-methanidylpyridin-1-ium-2-yl)methyl]-[2-[[(S)-(2-hydroxy-5-methoxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl]amino]acetic acid;manganese
CID 155766794
2-[[(2,5-dimethoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 155766788
2-[2-[[(S)-(2-hydroxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxy-5-methoxy-3-sulfophenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
CID 155766787
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
3-[methyl(1-pyridin-2-ylethyl)amino]propanoic acid
CID 65063476
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
4-[methyl-[phenyl(pyridin-2-yl)methyl]amino]butanoic acid
CID 65067919
2-[1-(2-hydroxyphenyl)ethyl-propylamino]acetic acid
CID 65064982
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]-(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]-2-(2-hydroxyphenyl)acetic acid
CID 126597451
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804

Frequently Asked Questions

What is the IUPAC name of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid?
The IUPAC name of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid (CID 162299809) is tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid.
What is the SMILES notation for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid?
The canonical SMILES for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid is Cl[Mn]Cl.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=C(O)CN(CCN(CC(=O)O)[C@H](c1ccccn1)c1ccccc1O)C(c1ccccn1)c1ccccc1O.O=CC(=O)O.Oc1ccccc1C(NCCN[C@H](c1ccccn1)c1ccccc1O)c1ccccn1.[Mn+2].[Mn].
What is the InChIKey of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid?
The InChIKey is PLBSKMMFOUMORC-QMJHIERVSA-L. The full InChI is InChI=1S/3C30H30N4O6.C26H26N4O2.C2H2O3.2ClH.3Mn/c3*35-25-13-3-1-9-21(25)29(23-11-5-7-15-31-23)33(19-27(37)38)17-18-34(20-28(39)40)30(24-12-6-8-16-32-24)22-10-2-4-14-26(22)36;31-23-13-3-1-9-19(23)25(21-11-5-7-15-27-21)29-17-18-30-26(22-12-6-8-16-28-22)20-10-2-4-14-24(20)32;3-1-2(4)5;;;;;/h3*1-16,29-30,35-36H,17-20H2,(H,37,38)(H,39,40);1-16,25-26,29-32H,17-18H2;1H,(H,4,5);2*1H;;;/q;;;;;;;;2*+2/p-2/t3*29-,30?;25-,26?;;;;;;/m0000....../s1.
What are the key properties of tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid?
tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid has a molecular weight of 2364.05 g/mol, XLogP of 15.21, 49 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2-[carboxymethyl-[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethyl-[(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid);dichloromanganese;2-[[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol;manganese;manganese(2+);oxaldehydic acid is sourced from PubChem (CID 162299809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).