3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H27NO4Se — CID 6433877

IUPAC3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1c2ccccc2C[Se]c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H23NSe.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySFUANLGFINFROE-BTJKTKAUSA-N
MW460.43 g/mol
LogP-0.04
Rot. Bonds6

About 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433877) has the molecular formula C23H27NO4Se and a molecular weight of 460.43 g/mol. Its IUPAC name is 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433877
Molecular FormulaC23H27NO4Se
Molecular Weight460.43 g/mol
Exact Mass461.11
IUPAC Name3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1c2ccccc2C[Se]c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H23NSe.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySFUANLGFINFROE-BTJKTKAUSA-N
XLogP-0.04
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-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-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433877) is 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCC1c2ccccc2C[Se]c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is SFUANLGFINFROE-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23NSe.C4H4O4/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 460.43 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,11-dihydrobenzo[c][1]benzoselenepin-11-yl)propyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).