bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate

C42H44N4O6S2-2 — CID 21155115

IUPACbis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate
SMILESCc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.Cc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C20H22N2OS.C2H2O4/c2*1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2*2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6)/p-2
InChIKeyQEOIRDJDDIAFBR-UHFFFAOYSA-L
MW764.97 g/mol
LogP6.00
Rot. Bonds16

About bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate

bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate (PubChem CID 21155115) has the molecular formula C42H44N4O6S2-2 and a molecular weight of 764.97 g/mol. Its IUPAC name is bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate.

Molecular Properties

Compound Namebis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate
PubChem CID21155115
Molecular FormulaC42H44N4O6S2-2
Molecular Weight764.97 g/mol
Exact Mass764.27
IUPAC Namebis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate
SMILESCc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.Cc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C20H22N2OS.C2H2O4/c2*1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2*2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6)/p-2
InChIKeyQEOIRDJDDIAFBR-UHFFFAOYSA-L
XLogP6.00
TPSA156.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate?
The IUPAC name of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate (CID 21155115) is bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate.
What is the SMILES notation for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate?
The canonical SMILES for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate is Cc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.Cc1[nH]cnc1CSCCOC(c1ccccc1)c1ccccc1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate?
The InChIKey is QEOIRDJDDIAFBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H22N2OS.C2H2O4/c2*1-16-19(22-15-21-16)14-24-13-12-23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3-1(4)2(5)6/h2*2-11,15,20H,12-14H2,1H3,(H,21,22);(H,3,4)(H,5,6)/p-2.
What are the key properties of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate?
bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate has a molecular weight of 764.97 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate is sourced from PubChem (CID 21155115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).