bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate

C38H46Cl4N4O4S2 — CID 56985865

IUPACbis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate
SMILESCCCCCCSC(CCn1ccnc1OC(=O)C(=O)Oc1nccn1CCC(SCCCCCC)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C38H46Cl4N4O4S2/c1-3-5-7-9-23-51-33(29-13-11-27(39)25-31(29)41)15-19-45-21-17-43-37(45)49-35(47)36(48)50-38-44-18-22-46(38)20-16-34(52-24-10-8-6-4-2)30-14-12-28(40)26-32(30)42/h11-14,17-18,21-22,25-26,33-34H,3-10,15-16,19-20,23-24H2,1-2H3
InChIKeyRKDZGJPSQRQMNF-UHFFFAOYSA-N
MW828.76 g/mol
LogP12.09
Rot. Bonds22

About bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate

bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate (PubChem CID 56985865) has the molecular formula C38H46Cl4N4O4S2 and a molecular weight of 828.76 g/mol. Its IUPAC name is bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate
PubChem CID56985865
Molecular FormulaC38H46Cl4N4O4S2
Molecular Weight828.76 g/mol
Exact Mass826.17
IUPAC Namebis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate
SMILESCCCCCCSC(CCn1ccnc1OC(=O)C(=O)Oc1nccn1CCC(SCCCCCC)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C38H46Cl4N4O4S2/c1-3-5-7-9-23-51-33(29-13-11-27(39)25-31(29)41)15-19-45-21-17-43-37(45)49-35(47)36(48)50-38-44-18-22-46(38)20-16-34(52-24-10-8-6-4-2)30-14-12-28(40)26-32(30)42/h11-14,17-18,21-22,25-26,33-34H,3-10,15-16,19-20,23-24H2,1-2H3
InChIKeyRKDZGJPSQRQMNF-UHFFFAOYSA-N
XLogP12.09
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.76
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(2,4-dichlorophenyl)-3-pentylsulfanylpropyl]imidazole
CID 21415372
bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate
CID 57283846
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-hexylsulfanylmethanone
CID 21421010
(E)-4-[1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethylsulfanyl]ethyl]imidazol-2-yl]oxy-4-oxobut-2-enoic acid
CID 88745694
[(1R)-1-(2,4-dichlorophenyl)hexyl] carbamate
CID 144705770
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
CID 21415290
3-[1-[2-[bis(2,4-dichlorophenyl)methoxy]ethyl]imidazol-2-yl]oxycarbonyl-4-hydroxybenzenesulfonic acid
CID 88521812
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-(1-bromodecyl)-2,4-dichlorobenzene
CID 65427160

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate?
The IUPAC name of bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate (CID 56985865) is bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate.
What is the SMILES notation for bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate?
The canonical SMILES for bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate is CCCCCCSC(CCn1ccnc1OC(=O)C(=O)Oc1nccn1CCC(SCCCCCC)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate?
The InChIKey is RKDZGJPSQRQMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl4N4O4S2/c1-3-5-7-9-23-51-33(29-13-11-27(39)25-31(29)41)15-19-45-21-17-43-37(45)49-35(47)36(48)50-38-44-18-22-46(38)20-16-34(52-24-10-8-6-4-2)30-14-12-28(40)26-32(30)42/h11-14,17-18,21-22,25-26,33-34H,3-10,15-16,19-20,23-24H2,1-2H3.
What are the key properties of bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate?
bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate has a molecular weight of 828.76 g/mol, XLogP of 12.09, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate is sourced from PubChem (CID 56985865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).