chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C20H29CrN3O4 — CID 88682877

IUPACchromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Cr]
InChIInChI=1S/C12H13N3O2.C8H16O2.Cr/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3-4-5-6-7-8(9)10;/h7H,1-6H2;2-7H2,1H3,(H,9,10);
InChIKeyBQAJBTURTQQFNE-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.61
Rot. Bonds9

About chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 88682877) has the molecular formula C20H29CrN3O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namechromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID88682877
Molecular FormulaC20H29CrN3O4
Molecular Weight427.47 g/mol
Exact Mass427.16
IUPAC Namechromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Cr]
InChIInChI=1S/C12H13N3O2.C8H16O2.Cr/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3-4-5-6-7-8(9)10;/h7H,1-6H2;2-7H2,1H3,(H,9,10);
InChIKeyBQAJBTURTQQFNE-UHFFFAOYSA-N
XLogP1.61
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 88682877) is chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[Cr].
What is the InChIKey of chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BQAJBTURTQQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C8H16O2.Cr/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3-4-5-6-7-8(9)10;/h7H,1-6H2;2-7H2,1H3,(H,9,10);.
What are the key properties of chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 427.47 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).