2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid

C21H29NO2S — CID 70117225

IUPAC2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSc1ncccc1C(=O)O
InChIInChI=1S/C21H29NO2S/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-25-20-19(21(23)24)12-7-14-22-20/h7-8,10,12-14H,5-6,9,11,15H2,1-4H3,(H,23,24)
InChIKeyGOZQEUPXDXNBKY-UHFFFAOYSA-N
MW359.54 g/mol
LogP6.29
Rot. Bonds10

About 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid

2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 70117225) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
PubChem CID70117225
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSc1ncccc1C(=O)O
InChIInChI=1S/C21H29NO2S/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-25-20-19(21(23)24)12-7-14-22-20/h7-8,10,12-14H,5-6,9,11,15H2,1-4H3,(H,23,24)
InChIKeyGOZQEUPXDXNBKY-UHFFFAOYSA-N
XLogP6.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
2-[(E)-4-(1-aminoethenylimino)-2-methylbut-2-enyl]sulfanylpyridine-3-carboxylic acid
CID 147958799
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383

Frequently Asked Questions

What is the IUPAC name of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid (CID 70117225) is 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid is CC(C)=CCCC(C)=CCCC(C)=CCSc1ncccc1C(=O)O.
What is the InChIKey of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is GOZQEUPXDXNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-25-20-19(21(23)24)12-7-14-22-20/h7-8,10,12-14H,5-6,9,11,15H2,1-4H3,(H,23,24).
What are the key properties of 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid?
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 359.54 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 70117225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).