bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate

C36H76N8O28 — CID 139074442

IUPACbis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/2C10H6O8.4C4H10N2.12H2O/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;4*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*5-6H,1-4H2;12*1H2
InChIKeyYGPMXAZUXFJMRJ-UHFFFAOYSA-N
MW1069.03 g/mol
LogP-31.11
Rot. Bonds8

About bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate

bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate (PubChem CID 139074442) has the molecular formula C36H76N8O28 and a molecular weight of 1069.03 g/mol. Its IUPAC name is bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate.

Molecular Properties

Compound Namebis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
PubChem CID139074442
Molecular FormulaC36H76N8O28
Molecular Weight1069.03 g/mol
Exact Mass1068.48
IUPAC Namebis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]
InChIInChI=1S/2C10H6O8.4C4H10N2.12H2O/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;4*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*5-6H,1-4H2;12*1H2
InChIKeyYGPMXAZUXFJMRJ-UHFFFAOYSA-N
XLogP-31.11
TPSA831.92 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.03
LogP ≤ 5-31.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate?
The IUPAC name of bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate (CID 139074442) is bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate.
What is the SMILES notation for bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate?
The canonical SMILES for bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate is C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-].
What is the InChIKey of bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate?
The InChIKey is YGPMXAZUXFJMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6O8.4C4H10N2.12H2O/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;4*1-2-6-4-3-5-1;;;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*5-6H,1-4H2;12*1H2.
What are the key properties of bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate?
bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate has a molecular weight of 1069.03 g/mol, XLogP of -31.11, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,2,4,5-tetracarboxylate);tetrakis(piperazine-1,4-diium);dodecahydrate is sourced from PubChem (CID 139074442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).