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

C19H22ClNOS — CID 6435208

IUPAC[(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1\c2ccccc2CSc2ccc(O)cc21.[Cl-]
InChIInChI=1S/C19H21NOS.ClH/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19;/h3-4,6-10,12,21H,5,11,13H2,1-2H3;1H/b17-8+;
InChIKeyGVZSDQCLUFVRBW-XIDBHWPPSA-N
MW347.91 g/mol
LogP-0.03
Rot. Bonds3

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

[(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (PubChem CID 6435208) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
PubChem CID6435208
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC Name[(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1\c2ccccc2CSc2ccc(O)cc21.[Cl-]
InChIInChI=1S/C19H21NOS.ClH/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19;/h3-4,6-10,12,21H,5,11,13H2,1-2H3;1H/b17-8+;
InChIKeyGVZSDQCLUFVRBW-XIDBHWPPSA-N
XLogP-0.03
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The IUPAC name of [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride (CID 6435208) is [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The canonical SMILES for [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is C[NH+](C)CC/C=C1\c2ccccc2CSc2ccc(O)cc21.[Cl-].
What is the InChIKey of [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
The InChIKey is GVZSDQCLUFVRBW-XIDBHWPPSA-N. The full InChI is InChI=1S/C19H21NOS.ClH/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19;/h3-4,6-10,12,21H,5,11,13H2,1-2H3;1H/b17-8+;.
What are the key properties of [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride?
[(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride has a molecular weight of 347.91 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(2-hydroxy-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium chloride is sourced from PubChem (CID 6435208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).