1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole

C18H34N2OS — CID 21423915

IUPAC1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole
SMILESCCCCCCOCC(Cn1ccnc1)SCCCCCC
InChIInChI=1S/C18H34N2OS/c1-3-5-7-9-13-21-16-18(15-20-12-11-19-17-20)22-14-10-8-6-4-2/h11-12,17-18H,3-10,13-16H2,1-2H3
InChIKeyKPYYNDQNXLUZRH-UHFFFAOYSA-N
MW326.55 g/mol
LogP5.16
Rot. Bonds15

About 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole

1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole (PubChem CID 21423915) has the molecular formula C18H34N2OS and a molecular weight of 326.55 g/mol. Its IUPAC name is 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole.

Molecular Properties

Compound Name1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole
PubChem CID21423915
Molecular FormulaC18H34N2OS
Molecular Weight326.55 g/mol
Exact Mass326.24
IUPAC Name1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole
SMILESCCCCCCOCC(Cn1ccnc1)SCCCCCC
InChIInChI=1S/C18H34N2OS/c1-3-5-7-9-13-21-16-18(15-20-12-11-19-17-20)22-14-10-8-6-4-2/h11-12,17-18H,3-10,13-16H2,1-2H3
InChIKeyKPYYNDQNXLUZRH-UHFFFAOYSA-N
XLogP5.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole?
The IUPAC name of 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole (CID 21423915) is 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole.
What is the SMILES notation for 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole?
The canonical SMILES for 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole is CCCCCCOCC(Cn1ccnc1)SCCCCCC.
What is the InChIKey of 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole?
The InChIKey is KPYYNDQNXLUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2OS/c1-3-5-7-9-13-21-16-18(15-20-12-11-19-17-20)22-14-10-8-6-4-2/h11-12,17-18H,3-10,13-16H2,1-2H3.
What are the key properties of 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole?
1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole has a molecular weight of 326.55 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxy-2-hexylsulfanylpropyl)imidazole is sourced from PubChem (CID 21423915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).