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

C25H23IN2S — CID 45488432

IUPAC1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide
SMILESCCN1/C(=C/c2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21.[I-]
InChIInChI=1S/C25H23N2S.HI/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;1H/q+1;/p-1
InChIKeyKPZWFXGLJCEQLF-UHFFFAOYSA-M
MW510.44 g/mol
LogP3.26
Rot. Bonds3

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

1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide (PubChem CID 45488432) has the molecular formula C25H23IN2S and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide
PubChem CID45488432
Molecular FormulaC25H23IN2S
Molecular Weight510.44 g/mol
Exact Mass510.06
IUPAC Name1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide
SMILESCCN1/C(=C/c2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21.[I-]
InChIInChI=1S/C25H23N2S.HI/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;1H/q+1;/p-1
InChIKeyKPZWFXGLJCEQLF-UHFFFAOYSA-M
XLogP3.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide?
The IUPAC name of 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide (CID 45488432) is 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide.
What is the SMILES notation for 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide?
The canonical SMILES for 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide is CCN1/C(=C/c2ccc3sc4ccccc4c3[n+]2CC)C=Cc2ccccc21.[I-].
What is the InChIKey of 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide?
The InChIKey is KPZWFXGLJCEQLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2S.HI/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;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide?
1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide has a molecular weight of 510.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-[1]benzothiolo[3,2-b]pyridin-1-ium iodide is sourced from PubChem (CID 45488432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).