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

C42H46N4O6S2 — CID 3076442

IUPACbis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid
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)
InChIKeyQEOIRDJDDIAFBR-UHFFFAOYSA-N
MW766.99 g/mol
LogP8.67
Rot. Bonds16

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

bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid (PubChem CID 3076442) has the molecular formula C42H46N4O6S2 and a molecular weight of 766.99 g/mol. Its IUPAC name is bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid.

Molecular Properties

Compound Namebis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid
PubChem CID3076442
Molecular FormulaC42H46N4O6S2
Molecular Weight766.99 g/mol
Exact Mass766.29
IUPAC Namebis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid
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)
InChIKeyQEOIRDJDDIAFBR-UHFFFAOYSA-N
XLogP8.67
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

1H-Imidazole, 4-(((2-(bis(4-fluorophenyl)methoxy)ethyl)thio)methyl)-5-methyl-, ethanedioate, (1:1)
CID 3076443
benzhydryl 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl ether
CID 1822600
4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole;oxalic acid
CID 21155114
bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalate
CID 21155115

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid?
The IUPAC name of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid (CID 3076442) is bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid.
What is the SMILES notation for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid?
The canonical SMILES for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid 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);oxalic acid?
The InChIKey is QEOIRDJDDIAFBR-UHFFFAOYSA-N. 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).
What are the key properties of bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid?
bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid has a molecular weight of 766.99 g/mol, XLogP of 8.67, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-benzhydryloxyethylsulfanylmethyl)-5-methyl-1H-imidazole);oxalic acid is sourced from PubChem (CID 3076442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).