2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine

C18H23ClN3O+ — CID 91124011

IUPAC2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
SMILESCCn1c(C=CC=C2OCCN2C)[n+](CC)c2ccc(Cl)cc21
InChIInChI=1S/C18H23ClN3O/c1-4-21-15-10-9-14(19)13-16(15)22(5-2)17(21)7-6-8-18-20(3)11-12-23-18/h6-10,13H,4-5,11-12H2,1-3H3/q+1
InChIKeyXTUHVRKFPPVMOW-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.44
Rot. Bonds4

About 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine

2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine (PubChem CID 91124011) has the molecular formula C18H23ClN3O+ and a molecular weight of 332.86 g/mol. Its IUPAC name is 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine.

Molecular Properties

Compound Name2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
PubChem CID91124011
Molecular FormulaC18H23ClN3O+
Molecular Weight332.86 g/mol
Exact Mass332.15
IUPAC Name2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
SMILESCCn1c(C=CC=C2OCCN2C)[n+](CC)c2ccc(Cl)cc21
InChIInChI=1S/C18H23ClN3O/c1-4-21-15-10-9-14(19)13-16(15)22(5-2)17(21)7-6-8-18-20(3)11-12-23-18/h6-10,13H,4-5,11-12H2,1-3H3/q+1
InChIKeyXTUHVRKFPPVMOW-UHFFFAOYSA-N
XLogP3.44
TPSA21.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine?
The IUPAC name of 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine (CID 91124011) is 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine.
What is the SMILES notation for 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine?
The canonical SMILES for 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine is CCn1c(C=CC=C2OCCN2C)[n+](CC)c2ccc(Cl)cc21.
What is the InChIKey of 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine?
The InChIKey is XTUHVRKFPPVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN3O/c1-4-21-15-10-9-14(19)13-16(15)22(5-2)17(21)7-6-8-18-20(3)11-12-23-18/h6-10,13H,4-5,11-12H2,1-3H3/q+1.
What are the key properties of 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine?
2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine has a molecular weight of 332.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine is sourced from PubChem (CID 91124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).