2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole

C34H29N2OS+ — CID 74929905

IUPAC2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESC(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1
InChIInChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1
InChIKeyNTTQQDHGMBVBDB-UHFFFAOYSA-N
MW513.69 g/mol
LogP7.72
Rot. Bonds8

About 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole

2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole (PubChem CID 74929905) has the molecular formula C34H29N2OS+ and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
PubChem CID74929905
Molecular FormulaC34H29N2OS+
Molecular Weight513.69 g/mol
Exact Mass513.20
IUPAC Name2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
SMILESC(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1
InChIInChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1
InChIKeyNTTQQDHGMBVBDB-UHFFFAOYSA-N
XLogP7.72
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The IUPAC name of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole (CID 74929905) is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole is C(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.
What is the InChIKey of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
The InChIKey is NTTQQDHGMBVBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2OS/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29/h1-23H,24-26H2/q+1.
What are the key properties of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole?
2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole has a molecular weight of 513.69 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole is sourced from PubChem (CID 74929905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).