[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

C19H21ClFNS — CID 6433523

IUPAC[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H20FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;
InChIKeyDDQLJDJXELSEJL-LIUCOPNQSA-N
MW349.90 g/mol
LogP0.40
Rot. Bonds3

About [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride

[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (PubChem CID 6433523) has the molecular formula C19H21ClFNS and a molecular weight of 349.90 g/mol. Its IUPAC name is [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
PubChem CID6433523
Molecular FormulaC19H21ClFNS
Molecular Weight349.90 g/mol
Exact Mass349.11
IUPAC Name[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H20FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;
InChIKeyDDQLJDJXELSEJL-LIUCOPNQSA-N
XLogP0.40
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The IUPAC name of [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (CID 6433523) is [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The canonical SMILES for [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is C[NH+](C)CC/C=C1/c2ccccc2CSc2ccc(F)cc21.[Cl-].
What is the InChIKey of [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The InChIKey is DDQLJDJXELSEJL-LIUCOPNQSA-N. The full InChI is InChI=1S/C19H20FNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-10,12H,5,11,13H2,1-2H3;1H/b17-8-;.
What are the key properties of [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
[(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride has a molecular weight of 349.90 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-(2-fluoro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is sourced from PubChem (CID 6433523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).