3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide

C30H43BrClNS — CID 155234600

IUPAC3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C30H43ClNS.BrH/c1-4-5-6-7-8-9-10-11-12-15-22-32(2,3)23-16-18-26-27-17-13-14-19-29(27)33-30-21-20-25(31)24-28(26)30;/h13-14,17-21,24H,4-12,15-16,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyCKQUEXAKNOZTNE-UHFFFAOYSA-M
MW565.11 g/mol
LogP6.63
Rot. Bonds14

About 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide

3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide (PubChem CID 155234600) has the molecular formula C30H43BrClNS and a molecular weight of 565.11 g/mol. Its IUPAC name is 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Name3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
PubChem CID155234600
Molecular FormulaC30H43BrClNS
Molecular Weight565.11 g/mol
Exact Mass563.20
IUPAC Name3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C30H43ClNS.BrH/c1-4-5-6-7-8-9-10-11-12-15-22-32(2,3)23-16-18-26-27-17-13-14-19-29(27)33-30-21-20-25(31)24-28(26)30;/h13-14,17-21,24H,4-12,15-16,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyCKQUEXAKNOZTNE-UHFFFAOYSA-M
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
LogP ≤ 56.63
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

[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
CID 16682436
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 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide?
The IUPAC name of 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide (CID 155234600) is 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide?
The InChIKey is CKQUEXAKNOZTNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H43ClNS.BrH/c1-4-5-6-7-8-9-10-11-12-15-22-32(2,3)23-16-18-26-27-17-13-14-19-29(27)33-30-21-20-25(31)24-28(26)30;/h13-14,17-21,24H,4-12,15-16,22-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide?
3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide has a molecular weight of 565.11 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 155234600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).