[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide

C20H23BrClNS — CID 16682437

IUPAC[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide
SMILESCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C20H23ClNS.BrH/c1-4-22(2,3)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,4,7,13H2,1-3H3;1H/q+1;/p-1/b16-9-;
InChIKeyKGJDQJWNMJOQAU-LFMIJCLESA-M
MW424.84 g/mol
LogP2.73
Rot. Bonds4

About [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide

[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide (PubChem CID 16682437) has the molecular formula C20H23BrClNS and a molecular weight of 424.84 g/mol. Its IUPAC name is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide.

Molecular Properties

Compound Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide
PubChem CID16682437
Molecular FormulaC20H23BrClNS
Molecular Weight424.84 g/mol
Exact Mass423.04
IUPAC Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide
SMILESCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C20H23ClNS.BrH/c1-4-22(2,3)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,4,7,13H2,1-3H3;1H/q+1;/p-1/b16-9-;
InChIKeyKGJDQJWNMJOQAU-LFMIJCLESA-M
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide 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 [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide?
The IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide (CID 16682437) is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide.
What is the SMILES notation for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide?
The canonical SMILES for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide is CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide?
The InChIKey is KGJDQJWNMJOQAU-LFMIJCLESA-M. The full InChI is InChI=1S/C20H23ClNS.BrH/c1-4-22(2,3)13-7-9-16-17-8-5-6-10-19(17)23-20-12-11-15(21)14-18(16)20;/h5-6,8-12,14H,4,7,13H2,1-3H3;1H/q+1;/p-1/b16-9-;.
What are the key properties of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide?
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide has a molecular weight of 424.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-ethyl-dimethylazanium bromide is sourced from PubChem (CID 16682437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).