CID 42637883

C29H34Fe2N2OS2+4 — CID 42637883

IUPAC—
SMILESCOC[C@@H]1CCCN1N=C([C]1[CH][CH][CH][C]1SC)[C]1[CH][CH][CH][C]1SC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C19H24N2OS2.2C5H5.2Fe/c1-22-13-14-7-6-12-21(14)20-19(15-8-4-10-17(15)23-2)16-9-5-11-18(16)24-3;2*1-2-4-5-3-1;;/h4-5,8-11,14H,6-7,12-13H2,1-3H3;2*1-5H;;/q;;;2*+2/t14-;;;;/m0..../s1
InChIKeyLRPQEFQTKRUQJE-XCYGSCDUSA-N
MW602.43 g/mol
LogP5.68
Rot. Bonds7

About CID 42637883

CID 42637883 (PubChem CID 42637883) has the molecular formula C29H34Fe2N2OS2+4 and a molecular weight of 602.43 g/mol.

Molecular Properties

Compound NameCID 42637883
PubChem CID42637883
Molecular FormulaC29H34Fe2N2OS2+4
Molecular Weight602.43 g/mol
Exact Mass602.08
IUPAC Name—
SMILESCOC[C@@H]1CCCN1N=C([C]1[CH][CH][CH][C]1SC)[C]1[CH][CH][CH][C]1SC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C19H24N2OS2.2C5H5.2Fe/c1-22-13-14-7-6-12-21(14)20-19(15-8-4-10-17(15)23-2)16-9-5-11-18(16)24-3;2*1-2-4-5-3-1;;/h4-5,8-11,14H,6-7,12-13H2,1-3H3;2*1-5H;;/q;;;2*+2/t14-;;;;/m0..../s1
InChIKeyLRPQEFQTKRUQJE-XCYGSCDUSA-N
XLogP5.68
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 42637883?
The IUPAC name of CID 42637883 (CID 42637883) is not available.
What is the SMILES notation for CID 42637883?
The canonical SMILES for CID 42637883 is COC[C@@H]1CCCN1N=C([C]1[CH][CH][CH][C]1SC)[C]1[CH][CH][CH][C]1SC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 42637883?
The InChIKey is LRPQEFQTKRUQJE-XCYGSCDUSA-N. The full InChI is InChI=1S/C19H24N2OS2.2C5H5.2Fe/c1-22-13-14-7-6-12-21(14)20-19(15-8-4-10-17(15)23-2)16-9-5-11-18(16)24-3;2*1-2-4-5-3-1;;/h4-5,8-11,14H,6-7,12-13H2,1-3H3;2*1-5H;;/q;;;2*+2/t14-;;;;/m0..../s1.
What are the key properties of CID 42637883?
CID 42637883 has a molecular weight of 602.43 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42637883 is sourced from PubChem (CID 42637883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).