(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

C25H29IN2O2S — CID 126476251

IUPAC(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C25H29N2O2S.HI/c1-5-7-14-27-23-17-21(29-4)11-13-24(23)30-25(27)16-19-9-8-18-15-20(28-3)10-12-22(18)26(19)6-2;/h8-13,15-17H,5-7,14H2,1-4H3;1H/q+1;/p-1
InChIKeyANTVWVVANRPPEG-UHFFFAOYSA-M
MW548.49 g/mol
LogP2.88
Rot. Bonds7

About (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide

(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (PubChem CID 126476251) has the molecular formula C25H29IN2O2S and a molecular weight of 548.49 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
PubChem CID126476251
Molecular FormulaC25H29IN2O2S
Molecular Weight548.49 g/mol
Exact Mass548.10
IUPAC Name(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
SMILESCCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-]
InChIInChI=1S/C25H29N2O2S.HI/c1-5-7-14-27-23-17-21(29-4)11-13-24(23)30-25(27)16-19-9-8-18-15-20(28-3)10-12-22(18)26(19)6-2;/h8-13,15-17H,5-7,14H2,1-4H3;1H/q+1;/p-1
InChIKeyANTVWVVANRPPEG-UHFFFAOYSA-M
XLogP2.88
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide (CID 126476251) is (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is CCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(OC)cc21.[I-].
What is the InChIKey of (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
The InChIKey is ANTVWVVANRPPEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2O2S.HI/c1-5-7-14-27-23-17-21(29-4)11-13-24(23)30-25(27)16-19-9-8-18-15-20(28-3)10-12-22(18)26(19)6-2;/h8-13,15-17H,5-7,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide?
(2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide has a molecular weight of 548.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide is sourced from PubChem (CID 126476251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).