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

C34H29BrN2OS — CID 74929904

IUPAC2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide
SMILESC(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.[Br-]
InChIInChI=1S/C34H29N2OS.BrH/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;1H/q+1;/p-1
InChIKeyUDWSUPSEKCKZHQ-UHFFFAOYSA-M
MW593.59 g/mol
LogP4.73
Rot. Bonds8

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

2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide (PubChem CID 74929904) has the molecular formula C34H29BrN2OS and a molecular weight of 593.59 g/mol. Its IUPAC name is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide.

Molecular Properties

Compound Name2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide
PubChem CID74929904
Molecular FormulaC34H29BrN2OS
Molecular Weight593.59 g/mol
Exact Mass592.12
IUPAC Name2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide
SMILESC(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.[Br-]
InChIInChI=1S/C34H29N2OS.BrH/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;1H/q+1;/p-1
InChIKeyUDWSUPSEKCKZHQ-UHFFFAOYSA-M
XLogP4.73
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.73
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 bromide?
The IUPAC name of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide (CID 74929904) is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide.
What is the SMILES notation for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide?
The canonical SMILES for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide is C(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.[Br-].
What is the InChIKey of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide?
The InChIKey is UDWSUPSEKCKZHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29N2OS.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide?
2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole bromide has a molecular weight of 593.59 g/mol, XLogP of 4.73, 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 bromide is sourced from PubChem (CID 74929904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).