bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate

C50H94Mn6N4O28 — CID 139128636

IUPACbis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO.[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO
InChIInChI=1S/2C11H22N2O6.4C5H8O2.2C2H4O2.4CH4O.6Mn/c2*14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19;4*1-4(6)3-5(2)7;2*1-2(3)4;4*1-2;;;;;;/h2*12-14,17H,1-9H2;4*3,6H,1-2H3;2*1H3,(H,3,4);4*2H,1H3;;;;;;/q2*-4;;;;;;;;;;;4*+2;2*+3/p-6/b;;4*4-3-;;;;;;;;;;;;
InChIKeyHIKJKKTVNITTLI-RJKSVUGDSA-H
MW1528.93 g/mol
LogP-17.79
Rot. Bonds28

About bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate

bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate (PubChem CID 139128636) has the molecular formula C50H94Mn6N4O28 and a molecular weight of 1528.93 g/mol. Its IUPAC name is bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate.

Molecular Properties

Compound Namebis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate
PubChem CID139128636
Molecular FormulaC50H94Mn6N4O28
Molecular Weight1528.93 g/mol
Exact Mass1528.23
IUPAC Namebis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO.[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO
InChIInChI=1S/2C11H22N2O6.4C5H8O2.2C2H4O2.4CH4O.6Mn/c2*14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19;4*1-4(6)3-5(2)7;2*1-2(3)4;4*1-2;;;;;;/h2*12-14,17H,1-9H2;4*3,6H,1-2H3;2*1H3,(H,3,4);4*2H,1H3;;;;;;/q2*-4;;;;;;;;;;;4*+2;2*+3/p-6/b;;4*4-3-;;;;;;;;;;;;
InChIKeyHIKJKKTVNITTLI-RJKSVUGDSA-H
XLogP-17.79
TPSA635.22 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.93
LogP ≤ 5-17.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate with MolForge

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Related Compounds

(Z)-4-oxopent-2-en-2-olate;propanedioate
CID 19760714
(Z)-4-oxopent-2-en-2-olate;yttrium(3+);trihydrate
CID 18003156
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
lanthanum(3+);tris((E)-4-oxopent-2-en-2-olate)
CID 53384561

Frequently Asked Questions

What is the IUPAC name of bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate?
The IUPAC name of bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate (CID 139128636) is bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate.
What is the SMILES notation for bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate?
The canonical SMILES for bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.CO.CO.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+3].[Mn+3].[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO.[O-]CC(C[O-])(CO)NCCCNC(C[O-])(C[O-])CO.
What is the InChIKey of bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate?
The InChIKey is HIKJKKTVNITTLI-RJKSVUGDSA-H. The full InChI is InChI=1S/2C11H22N2O6.4C5H8O2.2C2H4O2.4CH4O.6Mn/c2*14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19;4*1-4(6)3-5(2)7;2*1-2(3)4;4*1-2;;;;;;/h2*12-14,17H,1-9H2;4*3,6H,1-2H3;2*1H3,(H,3,4);4*2H,1H3;;;;;;/q2*-4;;;;;;;;;;;4*+2;2*+3/p-6/b;;4*4-3-;;;;;;;;;;;;.
What are the key properties of bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate?
bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate has a molecular weight of 1528.93 g/mol, XLogP of -17.79, 28 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(hydroxymethyl)-2-[3-[[1-hydroxy-3-oxido-2-(oxidomethyl)propan-2-yl]amino]propylamino]propane-1,3-diolate);tetrakis(manganese(2+));bis(manganese(3+));methanol;tetrakis((Z)-4-oxopent-2-en-2-olate);diacetate is sourced from PubChem (CID 139128636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).