2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H24N2O5 — CID 6433707

IUPAC2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2C=Cc2ncccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H20N2O.C4H4O4/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;5-3(6)1-2-4(7)8/h3-11,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQBXZRILKKUURQT-BTJKTKAUSA-N
MW396.44 g/mol
LogP0.19
Rot. Bonds6

About 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433707) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433707
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2C=Cc2ncccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H20N2O.C4H4O4/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;5-3(6)1-2-4(7)8/h3-11,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQBXZRILKKUURQT-BTJKTKAUSA-N
XLogP0.19
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433707) is 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1c2ccccc2C=Cc2ncccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is QBXZRILKKUURQT-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20N2O.C4H4O4/c1-20(2)12-13-21-18-15-7-4-3-6-14(15)9-10-17-16(18)8-5-11-19-17;5-3(6)1-2-4(7)8/h3-11,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).