bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc

C24H34N2O8Zn — CID 162224354

IUPACbis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C12H17NO4.Zn/c2*1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16;/h2*8H,2-7H2,1H3,(H,15,16);
InChIKeyZUNYVVZABULDBM-UHFFFAOYSA-N
MW543.93 g/mol
LogP2.67
Rot. Bonds14

About bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc

bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc (PubChem CID 162224354) has the molecular formula C24H34N2O8Zn and a molecular weight of 543.93 g/mol. Its IUPAC name is bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc.

Molecular Properties

Compound Namebis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
PubChem CID162224354
Molecular FormulaC24H34N2O8Zn
Molecular Weight543.93 g/mol
Exact Mass542.16
IUPAC Namebis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C12H17NO4.Zn/c2*1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16;/h2*8H,2-7H2,1H3,(H,15,16);
InChIKeyZUNYVVZABULDBM-UHFFFAOYSA-N
XLogP2.67
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.93
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc?
The IUPAC name of bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc (CID 162224354) is bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc.
What is the SMILES notation for bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc?
The canonical SMILES for bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc is CC1=CC(=O)N(CCCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCCC(=O)O)C1=O.[Zn].
What is the InChIKey of bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc?
The InChIKey is ZUNYVVZABULDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17NO4.Zn/c2*1-9-8-10(14)13(12(9)17)7-5-3-2-4-6-11(15)16;/h2*8H,2-7H2,1H3,(H,15,16);.
What are the key properties of bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc?
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc has a molecular weight of 543.93 g/mol, XLogP of 2.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc is sourced from PubChem (CID 162224354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).