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

C24H31BrClNS — CID 16682436

IUPAC[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
SMILESCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C24H31ClNS.BrH/c1-4-5-6-9-16-26(2,3)17-10-12-20-21-11-7-8-13-23(21)27-24-15-14-19(25)18-22(20)24;/h7-8,11-15,18H,4-6,9-10,16-17H2,1-3H3;1H/q+1;/p-1/b20-12-;
InChIKeyKWINTSXXZBZYMS-GRWWMUSUSA-M
MW480.94 g/mol
LogP4.29
Rot. Bonds8

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

[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide (PubChem CID 16682436) has the molecular formula C24H31BrClNS and a molecular weight of 480.94 g/mol. Its IUPAC name is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide.

Molecular Properties

Compound Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
PubChem CID16682436
Molecular FormulaC24H31BrClNS
Molecular Weight480.94 g/mol
Exact Mass479.10
IUPAC Name[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
SMILESCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C24H31ClNS.BrH/c1-4-5-6-9-16-26(2,3)17-10-12-20-21-11-7-8-13-23(21)27-24-15-14-19(25)18-22(20)24;/h7-8,11-15,18H,4-6,9-10,16-17H2,1-3H3;1H/q+1;/p-1/b20-12-;
InChIKeyKWINTSXXZBZYMS-GRWWMUSUSA-M
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
CID 155234600
3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium
CID 155234295
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
CID 59429286
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
(2,4-dichlorophenyl)methyl-dimethyl-tetradecylazanium
CID 23276942
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
9-hexylidenefluorene
CID 58121399
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide?
The IUPAC name of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide (CID 16682436) is [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide.
What is the SMILES notation for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide?
The canonical SMILES for [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide is CCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide?
The InChIKey is KWINTSXXZBZYMS-GRWWMUSUSA-M. The full InChI is InChI=1S/C24H31ClNS.BrH/c1-4-5-6-9-16-26(2,3)17-10-12-20-21-11-7-8-13-23(21)27-24-15-14-19(25)18-22(20)24;/h7-8,11-15,18H,4-6,9-10,16-17H2,1-3H3;1H/q+1;/p-1/b20-12-;.
What are the key properties of [(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide?
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide has a molecular weight of 480.94 g/mol, XLogP of 4.29, 8 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]-hexyl-dimethylazanium bromide is sourced from PubChem (CID 16682436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).