1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium

C25H23N2S+ — CID 4525139

IUPAC1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium
SMILESCCN1C(=Cc2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C25H23N2S/c1-3-26-19(14-13-18-9-5-7-11-22(18)26)17-20-15-16-24-25(27(20)4-2)21-10-6-8-12-23(21)28-24/h5-17H,3-4H2,1-2H3/q+1
InChIKeyHGSJLTRJDWZXLL-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.26
Rot. Bonds3

About 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium

1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium (PubChem CID 4525139) has the molecular formula C25H23N2S+ and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium
PubChem CID4525139
Molecular FormulaC25H23N2S+
Molecular Weight383.54 g/mol
Exact Mass383.16
IUPAC Name1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium
SMILESCCN1C(=Cc2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C25H23N2S/c1-3-26-19(14-13-18-9-5-7-11-22(18)26)17-20-15-16-24-25(27(20)4-2)21-10-6-8-12-23(21)28-24/h5-17H,3-4H2,1-2H3/q+1
InChIKeyHGSJLTRJDWZXLL-UHFFFAOYSA-N
XLogP6.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium?
The IUPAC name of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium (CID 4525139) is 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium.
What is the SMILES notation for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium?
The canonical SMILES for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium is CCN1C(=Cc2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium?
The InChIKey is HGSJLTRJDWZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2S/c1-3-26-19(14-13-18-9-5-7-11-22(18)26)17-20-15-16-24-25(27(20)4-2)21-10-6-8-12-23(21)28-24/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium?
1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium has a molecular weight of 383.54 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium is sourced from PubChem (CID 4525139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).