1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole

C21H26Cl2N2S — CID 6476762

IUPAC1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole
SMILESCC(C)=CCC/C(C)=C/CSC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N2S/c1-16(2)5-4-6-17(3)9-12-26-21(14-25-11-10-24-15-25)19-8-7-18(22)13-20(19)23/h5,7-11,13,15,21H,4,6,12,14H2,1-3H3/b17-9+
InChIKeyMQILKXUBPIQNQI-RQZCQDPDSA-N
MW409.43 g/mol
LogP7.36
Rot. Bonds9

About 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole

1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole (PubChem CID 6476762) has the molecular formula C21H26Cl2N2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole
PubChem CID6476762
Molecular FormulaC21H26Cl2N2S
Molecular Weight409.43 g/mol
Exact Mass408.12
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole
SMILESCC(C)=CCC/C(C)=C/CSC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N2S/c1-16(2)5-4-6-17(3)9-12-26-21(14-25-11-10-24-15-25)19-8-7-18(22)13-20(19)23/h5,7-11,13,15,21H,4,6,12,14H2,1-3H3/b17-9+
InChIKeyMQILKXUBPIQNQI-RQZCQDPDSA-N
XLogP7.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole (CID 6476762) is 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole is CC(C)=CCC/C(C)=C/CSC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole?
The InChIKey is MQILKXUBPIQNQI-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H26Cl2N2S/c1-16(2)5-4-6-17(3)9-12-26-21(14-25-11-10-24-15-25)19-8-7-18(22)13-20(19)23/h5,7-11,13,15,21H,4,6,12,14H2,1-3H3/b17-9+.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole?
1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole has a molecular weight of 409.43 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethyl]imidazole is sourced from PubChem (CID 6476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).