2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol

C25H24NO2S+ — CID 89323671

IUPAC2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol
SMILESCOc1cc2ccccc2c(/C=C/c2cc[n+](CCS)c3ccccc23)c1OC
InChIInChI=1S/C25H23NO2S/c1-27-24-17-19-7-3-4-8-20(19)22(25(24)28-2)12-11-18-13-14-26(15-16-29)23-10-6-5-9-21(18)23/h3-14,17H,15-16H2,1-2H3/p+1/b12-11+
InChIKeyLRBIBWYCEKCFHY-VAWYXSNFSA-O
MW402.54 g/mol
LogP5.40
Rot. Bonds6

About 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol

2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol (PubChem CID 89323671) has the molecular formula C25H24NO2S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol
PubChem CID89323671
Molecular FormulaC25H24NO2S+
Molecular Weight402.54 g/mol
Exact Mass402.15
IUPAC Name2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol
SMILESCOc1cc2ccccc2c(/C=C/c2cc[n+](CCS)c3ccccc23)c1OC
InChIInChI=1S/C25H23NO2S/c1-27-24-17-19-7-3-4-8-20(19)22(25(24)28-2)12-11-18-13-14-26(15-16-29)23-10-6-5-9-21(18)23/h3-14,17H,15-16H2,1-2H3/p+1/b12-11+
InChIKeyLRBIBWYCEKCFHY-VAWYXSNFSA-O
XLogP5.40
TPSA22.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol (CID 89323671) is 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol is COc1cc2ccccc2c(/C=C/c2cc[n+](CCS)c3ccccc23)c1OC.
What is the InChIKey of 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol?
The InChIKey is LRBIBWYCEKCFHY-VAWYXSNFSA-O. The full InChI is InChI=1S/C25H23NO2S/c1-27-24-17-19-7-3-4-8-20(19)22(25(24)28-2)12-11-18-13-14-26(15-16-29)23-10-6-5-9-21(18)23/h3-14,17H,15-16H2,1-2H3/p+1/b12-11+.
What are the key properties of 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol?
2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol has a molecular weight of 402.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol is sourced from PubChem (CID 89323671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).