1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole

C22H42N2OS — CID 21423943

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

About 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole

1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole (PubChem CID 21423943) has the molecular formula C22H42N2OS and a molecular weight of 382.66 g/mol. Its IUPAC name is 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole.

Molecular Properties

Compound Name1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole
PubChem CID21423943
Molecular FormulaC22H42N2OS
Molecular Weight382.66 g/mol
Exact Mass382.30
IUPAC Name1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole
SMILESCCCCCCCCCCCCSC(COCCCC)Cn1ccnc1
InChIInChI=1S/C22H42N2OS/c1-3-5-7-8-9-10-11-12-13-14-18-26-22(20-25-17-6-4-2)19-24-16-15-23-21-24/h15-16,21-22H,3-14,17-20H2,1-2H3
InChIKeyJUNIWPFURFVXGZ-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole?
The IUPAC name of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole (CID 21423943) is 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole.
What is the SMILES notation for 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole?
The canonical SMILES for 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole is CCCCCCCCCCCCSC(COCCCC)Cn1ccnc1.
What is the InChIKey of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole?
The InChIKey is JUNIWPFURFVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2OS/c1-3-5-7-8-9-10-11-12-13-14-18-26-22(20-25-17-6-4-2)19-24-16-15-23-21-24/h15-16,21-22H,3-14,17-20H2,1-2H3.
What are the key properties of 1-(3-butoxy-2-dodecylsulfanylpropyl)imidazole?
1-(3-butoxy-2-dodecylsulfanylpropyl)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-butoxy-2-dodecylsulfanylpropyl)imidazole is sourced from PubChem (CID 21423943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).