bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc

C34H40N4O16Zn — CID 67592345

IUPACbis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc
SMILESCC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.2C8H9NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;2*1-5-4-6(10)9(8(5)13)3-2-7(11)12;/h2*5H,2-4H2,1H3,(H,12,13);2*4H,2-3H2,1H3,(H,11,12);
InChIKeyYKGJVWIQOZZCRJ-UHFFFAOYSA-N
MW826.10 g/mol
LogP-0.12
Rot. Bonds14

About bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc

bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc (PubChem CID 67592345) has the molecular formula C34H40N4O16Zn and a molecular weight of 826.10 g/mol. Its IUPAC name is bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc.

Molecular Properties

Compound Namebis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc
PubChem CID67592345
Molecular FormulaC34H40N4O16Zn
Molecular Weight826.10 g/mol
Exact Mass824.17
IUPAC Namebis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc
SMILESCC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C9H11NO4.2C8H9NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;2*1-5-4-6(10)9(8(5)13)3-2-7(11)12;/h2*5H,2-4H2,1H3,(H,12,13);2*4H,2-3H2,1H3,(H,11,12);
InChIKeyYKGJVWIQOZZCRJ-UHFFFAOYSA-N
XLogP-0.12
TPSA298.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc?
The IUPAC name of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc (CID 67592345) is bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc.
What is the SMILES notation for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc?
The canonical SMILES for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc is CC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.CC1=CC(=O)N(CCCC(=O)O)C1=O.[Zn].
What is the InChIKey of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc?
The InChIKey is YKGJVWIQOZZCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO4.2C8H9NO4.Zn/c2*1-6-5-7(11)10(9(6)14)4-2-3-8(12)13;2*1-5-4-6(10)9(8(5)13)3-2-7(11)12;/h2*5H,2-4H2,1H3,(H,12,13);2*4H,2-3H2,1H3,(H,11,12);.
What are the key properties of bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc?
bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc has a molecular weight of 826.10 g/mol, XLogP of -0.12, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid);bis(3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid);zinc is sourced from PubChem (CID 67592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).