heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride

C80H86Cl6O92 — CID 174434275

IUPACheptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/17C4H4O4.6C2H2O4.6ClH/c17*5-3(6)1-2-4(7)8;6*3-1(4)2(5)6;;;;;;/h17*1-2H,(H,5,6)(H,7,8);6*(H,3,4)(H,5,6);6*1H/b17*2-1+;;;;;;;;;;;;
InChIKeyIZHBSGQKVAFIFG-ZNGMJPIXSA-N
MW2732.19 g/mol
LogP-7.43
Rot. Bonds34

About heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride

heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride (PubChem CID 174434275) has the molecular formula C80H86Cl6O92 and a molecular weight of 2732.19 g/mol. Its IUPAC name is heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride.

Molecular Properties

Compound Nameheptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
PubChem CID174434275
Molecular FormulaC80H86Cl6O92
Molecular Weight2732.19 g/mol
Exact Mass2728.02
IUPAC Nameheptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/17C4H4O4.6C2H2O4.6ClH/c17*5-3(6)1-2-4(7)8;6*3-1(4)2(5)6;;;;;;/h17*1-2H,(H,5,6)(H,7,8);6*(H,3,4)(H,5,6);6*1H/b17*2-1+;;;;;;;;;;;;
InChIKeyIZHBSGQKVAFIFG-ZNGMJPIXSA-N
XLogP-7.43
TPSA1715.80 Ų
H-Bond Donors46
H-Bond Acceptors46
Rotatable Bonds34
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002732.19
LogP ≤ 5-7.43
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
but-2-enedioic acid;dihydrate
CID 76541248
(Z)-but-2-enedioic acid;gold
CID 174837134

Frequently Asked Questions

What is the IUPAC name of heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride?
The IUPAC name of heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride (CID 174434275) is heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride.
What is the SMILES notation for heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride?
The canonical SMILES for heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride?
The InChIKey is IZHBSGQKVAFIFG-ZNGMJPIXSA-N. The full InChI is InChI=1S/17C4H4O4.6C2H2O4.6ClH/c17*5-3(6)1-2-4(7)8;6*3-1(4)2(5)6;;;;;;/h17*1-2H,(H,5,6)(H,7,8);6*(H,3,4)(H,5,6);6*1H/b17*2-1+;;;;;;;;;;;;.
What are the key properties of heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride?
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride has a molecular weight of 2732.19 g/mol, XLogP of -7.43, 34 rotatable bonds, 46 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride is sourced from PubChem (CID 174434275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).