1-(3-octoxy-2-octylsulfanylpropyl)imidazole

C22H42N2OS — CID 21423918

IUPAC1-(3-octoxy-2-octylsulfanylpropyl)imidazole
SMILESCCCCCCCCOCC(Cn1ccnc1)SCCCCCCCC
InChIInChI=1S/C22H42N2OS/c1-3-5-7-9-11-13-17-25-20-22(19-24-16-15-23-21-24)26-18-14-12-10-8-6-4-2/h15-16,21-22H,3-14,17-20H2,1-2H3
InChIKeyIEPHYMDNKMSKQC-UHFFFAOYSA-N
MW382.66 g/mol
LogP6.72
Rot. Bonds19

About 1-(3-octoxy-2-octylsulfanylpropyl)imidazole

1-(3-octoxy-2-octylsulfanylpropyl)imidazole (PubChem CID 21423918) has the molecular formula C22H42N2OS and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-(3-octoxy-2-octylsulfanylpropyl)imidazole.

Molecular Properties

Compound Name1-(3-octoxy-2-octylsulfanylpropyl)imidazole
PubChem CID21423918
Molecular FormulaC22H42N2OS
Molecular Weight382.66 g/mol
Exact Mass382.30
IUPAC Name1-(3-octoxy-2-octylsulfanylpropyl)imidazole
SMILESCCCCCCCCOCC(Cn1ccnc1)SCCCCCCCC
InChIInChI=1S/C22H42N2OS/c1-3-5-7-9-11-13-17-25-20-22(19-24-16-15-23-21-24)26-18-14-12-10-8-6-4-2/h15-16,21-22H,3-14,17-20H2,1-2H3
InChIKeyIEPHYMDNKMSKQC-UHFFFAOYSA-N
XLogP6.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 4877496
CID 4877496
CID 87919277
CID 87919277
CID 13161485
CID 13161485
CID 139251010
CID 139251010
CID 3760245
CID 3760245
CID 13320345
CID 13320345
CID 13452168
CID 13452168
CID 13452169
CID 13452169
CID 13884432
CID 13884432
CID 19965731
CID 19965731
CID 19965737
CID 19965737
CID 19965738
CID 19965738

Frequently Asked Questions

What is the IUPAC name of 1-(3-octoxy-2-octylsulfanylpropyl)imidazole?
The IUPAC name of 1-(3-octoxy-2-octylsulfanylpropyl)imidazole (CID 21423918) is 1-(3-octoxy-2-octylsulfanylpropyl)imidazole.
What is the SMILES notation for 1-(3-octoxy-2-octylsulfanylpropyl)imidazole?
The canonical SMILES for 1-(3-octoxy-2-octylsulfanylpropyl)imidazole is CCCCCCCCOCC(Cn1ccnc1)SCCCCCCCC.
What is the InChIKey of 1-(3-octoxy-2-octylsulfanylpropyl)imidazole?
The InChIKey is IEPHYMDNKMSKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2OS/c1-3-5-7-9-11-13-17-25-20-22(19-24-16-15-23-21-24)26-18-14-12-10-8-6-4-2/h15-16,21-22H,3-14,17-20H2,1-2H3.
What are the key properties of 1-(3-octoxy-2-octylsulfanylpropyl)imidazole?
1-(3-octoxy-2-octylsulfanylpropyl)imidazole has a molecular weight of 382.66 g/mol, XLogP of 6.72, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octoxy-2-octylsulfanylpropyl)imidazole is sourced from PubChem (CID 21423918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).