9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid

C39H61N3O4S3 — CID 140663442

IUPAC9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C#N)CCC(=O)O)c1ccccc1)C(=O)OCCN1C=CN(CCCC)C1
InChIInChI=1S/C39H61N3O4S3/c1-4-6-8-9-10-11-12-13-14-18-28-48-38(47)49-35(37(45)46-27-26-42-25-24-41(32-42)23-7-5-2)29-34(33-19-16-15-17-20-33)30-39(3,31-40)22-21-36(43)44/h15-17,19-20,24-25,34-35H,4-14,18,21-23,26-30,32H2,1-3H3,(H,43,44)
InChIKeyXEYHYDBVFPEINR-UHFFFAOYSA-N
MW732.13 g/mol
LogP10.38
Rot. Bonds27

About 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid

9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid (PubChem CID 140663442) has the molecular formula C39H61N3O4S3 and a molecular weight of 732.13 g/mol. Its IUPAC name is 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid.

Molecular Properties

Compound Name9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid
PubChem CID140663442
Molecular FormulaC39H61N3O4S3
Molecular Weight732.13 g/mol
Exact Mass731.38
IUPAC Name9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C#N)CCC(=O)O)c1ccccc1)C(=O)OCCN1C=CN(CCCC)C1
InChIInChI=1S/C39H61N3O4S3/c1-4-6-8-9-10-11-12-13-14-18-28-48-38(47)49-35(37(45)46-27-26-42-25-24-41(32-42)23-7-5-2)29-34(33-19-16-15-17-20-33)30-39(3,31-40)22-21-36(43)44/h15-17,19-20,24-25,34-35H,4-14,18,21-23,26-30,32H2,1-3H3,(H,43,44)
InChIKeyXEYHYDBVFPEINR-UHFFFAOYSA-N
XLogP10.38
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.13
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid with MolForge

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Related Compounds

4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
CID 118406269
(E)-11-(dimethylamino)-10-dodecylsulfanylcarbothioylsulfanyl-2,2,5-trimethyl-11-oxo-8-phenylundec-4-enoic acid
CID 118682870
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid
CID 159844259
3,3,4,4,5,5,6,6,7,7,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl 4-cyano-2-dodecylsulfanylcarbothioylsulfanylbutanoate
CID 122661363
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
1-octyl-3-phenyl-2H-imidazole
CID 69387944
benzoic acid;1-methyl-3-nonyl-2H-imidazole
CID 175229008
4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-5-ethyl-4,5,8-trimethyl-7-(propan-2-ylcarbamoyl)decanoic acid
CID 118486665
heptyl 2-phenylhexanoate
CID 67351180

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid?
The IUPAC name of 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid (CID 140663442) is 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid.
What is the SMILES notation for 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid?
The canonical SMILES for 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid is CCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C#N)CCC(=O)O)c1ccccc1)C(=O)OCCN1C=CN(CCCC)C1.
What is the InChIKey of 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid?
The InChIKey is XEYHYDBVFPEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N3O4S3/c1-4-6-8-9-10-11-12-13-14-18-28-48-38(47)49-35(37(45)46-27-26-42-25-24-41(32-42)23-7-5-2)29-34(33-19-16-15-17-20-33)30-39(3,31-40)22-21-36(43)44/h15-17,19-20,24-25,34-35H,4-14,18,21-23,26-30,32H2,1-3H3,(H,43,44).
What are the key properties of 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid?
9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid has a molecular weight of 732.13 g/mol, XLogP of 10.38, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-butyl-2H-imidazol-1-yl)ethoxy]-4-cyano-8-dodecylsulfanylcarbothioylsulfanyl-4-methyl-9-oxo-6-phenylnonanoic acid is sourced from PubChem (CID 140663442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).