3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H25NO6 — CID 6435414

IUPAC3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1Oc2ccccc2Oc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H21NO2.C4H4O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;5-3(6)1-2-4(7)8/h3-6,8-11,16H,7,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYGXGOABVXMZZFB-BTJKTKAUSA-N
MW399.44 g/mol
LogP1.21
Rot. Bonds6

About 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435414) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435414
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1Oc2ccccc2Oc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H21NO2.C4H4O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;5-3(6)1-2-4(7)8/h3-6,8-11,16H,7,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYGXGOABVXMZZFB-BTJKTKAUSA-N
XLogP1.21
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435414) is 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCC1Oc2ccccc2Oc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is YGXGOABVXMZZFB-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21NO2.C4H4O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;5-3(6)1-2-4(7)8/h3-6,8-11,16H,7,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).