3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium

C23H29ClNS+ — CID 155234295

IUPAC3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium
SMILESCC(C)CC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H29ClNS/c1-17(2)13-15-25(3,4)14-7-9-19-20-8-5-6-10-22(20)26-23-12-11-18(24)16-21(19)23/h5-6,8-12,16-17H,7,13-15H2,1-4H3/q+1
InChIKeyVRAJHRARVOWXOV-UHFFFAOYSA-N
MW387.01 g/mol
LogP6.75
Rot. Bonds6

About 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium

3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium (PubChem CID 155234295) has the molecular formula C23H29ClNS+ and a molecular weight of 387.01 g/mol. Its IUPAC name is 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium.

Molecular Properties

Compound Name3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium
PubChem CID155234295
Molecular FormulaC23H29ClNS+
Molecular Weight387.01 g/mol
Exact Mass386.17
IUPAC Name3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium
SMILESCC(C)CC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C23H29ClNS/c1-17(2)13-15-25(3,4)14-7-9-19-20-8-5-6-10-22(20)26-23-12-11-18(24)16-21(19)23/h5-6,8-12,16-17H,7,13-15H2,1-4H3/q+1
InChIKeyVRAJHRARVOWXOV-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.01
LogP ≤ 56.75
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'}

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Related Compounds

3-(2-chlorothioxanthen-9-ylidene)propyl-dodecyl-dimethylazanium bromide
CID 155234600
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-hexyl-dimethylazanium bromide
CID 16682436
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614
triethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]azanium
CID 59429286
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
diethyl-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]-prop-2-enylazanium bromide
CID 25143991
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
(9E)-7-chloro-9-[3-(dimethylamino)propylidene]thioxanthen-2-ol
CID 826540
(3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine chloride
CID 53351519

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium?
The IUPAC name of 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium (CID 155234295) is 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium.
What is the SMILES notation for 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium?
The canonical SMILES for 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium is CC(C)CC[N+](C)(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium?
The InChIKey is VRAJHRARVOWXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClNS/c1-17(2)13-15-25(3,4)14-7-9-19-20-8-5-6-10-22(20)26-23-12-11-18(24)16-21(19)23/h5-6,8-12,16-17H,7,13-15H2,1-4H3/q+1.
What are the key properties of 3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium?
3-(2-chlorothioxanthen-9-ylidene)propyl-dimethyl-(3-methylbutyl)azanium has a molecular weight of 387.01 g/mol, XLogP of 6.75, 6 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-dimethyl-(3-methylbutyl)azanium is sourced from PubChem (CID 155234295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).