CID 5255945

C12H20N2S6Zn-4 — CID 5255945

IUPAC—
SMILESCC1C=CC=C[N-]1.CC1CCCC[N-]1.[S-]SSSS[S-].[Zn]
InChIInChI=1S/C6H12N.C6H8N.H2S6.Zn/c2*1-6-4-2-3-5-7-6;1-3-5-6-4-2;/h6H,2-5H2,1H3;2-6H,1H3;1-2H;/q2*-1;;/p-2
InChIKeyNJQAWEPVGKHGOA-UHFFFAOYSA-L
MW450.10 g/mol
LogP6.35
Rot. Bonds3

About CID 5255945

CID 5255945 (PubChem CID 5255945) has the molecular formula C12H20N2S6Zn-4 and a molecular weight of 450.10 g/mol.

Molecular Properties

Compound NameCID 5255945
PubChem CID5255945
Molecular FormulaC12H20N2S6Zn-4
Molecular Weight450.10 g/mol
Exact Mass447.93
IUPAC Name—
SMILESCC1C=CC=C[N-]1.CC1CCCC[N-]1.[S-]SSSS[S-].[Zn]
InChIInChI=1S/C6H12N.C6H8N.H2S6.Zn/c2*1-6-4-2-3-5-7-6;1-3-5-6-4-2;/h6H,2-5H2,1H3;2-6H,1H3;1-2H;/q2*-1;;/p-2
InChIKeyNJQAWEPVGKHGOA-UHFFFAOYSA-L
XLogP6.35
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.10
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 5255945?
The IUPAC name of CID 5255945 (CID 5255945) is not available.
What is the SMILES notation for CID 5255945?
The canonical SMILES for CID 5255945 is CC1C=CC=C[N-]1.CC1CCCC[N-]1.[S-]SSSS[S-].[Zn].
What is the InChIKey of CID 5255945?
The InChIKey is NJQAWEPVGKHGOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12N.C6H8N.H2S6.Zn/c2*1-6-4-2-3-5-7-6;1-3-5-6-4-2;/h6H,2-5H2,1H3;2-6H,1H3;1-2H;/q2*-1;;/p-2.
What are the key properties of CID 5255945?
CID 5255945 has a molecular weight of 450.10 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5255945 is sourced from PubChem (CID 5255945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).