[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate

C23H26BrNO4S — CID 6505663

IUPAC[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate
SMILESC[NH+](C)CC/C=C1\c2ccccc2CSc2cc(Br)ccc21.O=C([O-])CCC(=O)O
InChIInChI=1S/C19H20BrNS.C4H6O4/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-8+;
InChIKeyJHRRKXBNFYDIRL-XIDBHWPPSA-N
MW492.44 g/mol
LogP2.62
Rot. Bonds6

About [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate

[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate (PubChem CID 6505663) has the molecular formula C23H26BrNO4S and a molecular weight of 492.44 g/mol. Its IUPAC name is [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate
PubChem CID6505663
Molecular FormulaC23H26BrNO4S
Molecular Weight492.44 g/mol
Exact Mass491.08
IUPAC Name[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate
SMILESC[NH+](C)CC/C=C1\c2ccccc2CSc2cc(Br)ccc21.O=C([O-])CCC(=O)O
InChIInChI=1S/C19H20BrNS.C4H6O4/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-8+;
InChIKeyJHRRKXBNFYDIRL-XIDBHWPPSA-N
XLogP2.62
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate?
The IUPAC name of [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate (CID 6505663) is [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate.
What is the SMILES notation for [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate?
The canonical SMILES for [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate is C[NH+](C)CC/C=C1\c2ccccc2CSc2cc(Br)ccc21.O=C([O-])CCC(=O)O.
What is the InChIKey of [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate?
The InChIKey is JHRRKXBNFYDIRL-XIDBHWPPSA-N. The full InChI is InChI=1S/C19H20BrNS.C4H6O4/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-12-15(20)9-10-18(17)19;5-3(6)1-2-4(7)8/h3-4,6-10,12H,5,11,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/b17-8+;.
What are the key properties of [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate?
[(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate has a molecular weight of 492.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(3-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-dimethylazanium;4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 6505663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).