1-(3-heptylsulfanylheptyl)imidazole

C17H32N2S — CID 21398038

IUPAC1-(3-heptylsulfanylheptyl)imidazole
SMILESCCCCCCCSC(CCCC)CCn1ccnc1
InChIInChI=1S/C17H32N2S/c1-3-5-7-8-9-15-20-17(10-6-4-2)11-13-19-14-12-18-16-19/h12,14,16-17H,3-11,13,15H2,1-2H3
InChIKeyWGXRIGREKMZHDB-UHFFFAOYSA-N
MW296.52 g/mol
LogP5.54
Rot. Bonds13

About 1-(3-heptylsulfanylheptyl)imidazole

1-(3-heptylsulfanylheptyl)imidazole (PubChem CID 21398038) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 1-(3-heptylsulfanylheptyl)imidazole.

Molecular Properties

Compound Name1-(3-heptylsulfanylheptyl)imidazole
PubChem CID21398038
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name1-(3-heptylsulfanylheptyl)imidazole
SMILESCCCCCCCSC(CCCC)CCn1ccnc1
InChIInChI=1S/C17H32N2S/c1-3-5-7-8-9-15-20-17(10-6-4-2)11-13-19-14-12-18-16-19/h12,14,16-17H,3-11,13,15H2,1-2H3
InChIKeyWGXRIGREKMZHDB-UHFFFAOYSA-N
XLogP5.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propylsulfanyldecyl)imidazole
CID 21397909
1-nonylimidazole;hydrobromide
CID 175434544
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
1-[3-(3,4-dichlorophenyl)sulfanylundecyl]imidazole
CID 21415167
1-[3-(3,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415170
1-[3-(2,4-dimethylphenyl)-3-heptylsulfanylpropyl]imidazole
CID 21415290
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
1-[3-(2,4-dichlorophenyl)-3-octylsulfanylpropyl]imidazole
CID 21415180
1-[3-(2,4-dichlorophenyl)sulfanyloctyl]imidazole
CID 21415098
1-ethylimidazole;octane
CID 145297576
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of 1-(3-heptylsulfanylheptyl)imidazole?
The IUPAC name of 1-(3-heptylsulfanylheptyl)imidazole (CID 21398038) is 1-(3-heptylsulfanylheptyl)imidazole.
What is the SMILES notation for 1-(3-heptylsulfanylheptyl)imidazole?
The canonical SMILES for 1-(3-heptylsulfanylheptyl)imidazole is CCCCCCCSC(CCCC)CCn1ccnc1.
What is the InChIKey of 1-(3-heptylsulfanylheptyl)imidazole?
The InChIKey is WGXRIGREKMZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-3-5-7-8-9-15-20-17(10-6-4-2)11-13-19-14-12-18-16-19/h12,14,16-17H,3-11,13,15H2,1-2H3.
What are the key properties of 1-(3-heptylsulfanylheptyl)imidazole?
1-(3-heptylsulfanylheptyl)imidazole has a molecular weight of 296.52 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-heptylsulfanylheptyl)imidazole is sourced from PubChem (CID 21398038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).