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

C21H24ClNO3 — CID 171114827

IUPAC[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21.[Cl-]
InChIInChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;
InChIKeyHVRLZEKDTUEKQH-JUIXXEQESA-N
MW373.88 g/mol
LogP-0.82
Rot. Bonds5

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

[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride (PubChem CID 171114827) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
PubChem CID171114827
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21.[Cl-]
InChIInChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;
InChIKeyHVRLZEKDTUEKQH-JUIXXEQESA-N
XLogP-0.82
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride?
The IUPAC name of [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride (CID 171114827) is [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride.
What is the SMILES notation for [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride?
The canonical SMILES for [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride is C[NH+](C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)O)cc21.[Cl-].
What is the InChIKey of [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride?
The InChIKey is HVRLZEKDTUEKQH-JUIXXEQESA-N. The full InChI is InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;.
What are the key properties of [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride?
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride has a molecular weight of 373.88 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride is sourced from PubChem (CID 171114827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).