2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H26ClNO5 — CID 6433646

IUPAC2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCc2ccc(Cl)cc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H22ClNO.C4H4O4/c1-21(2)11-12-22-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19;5-3(6)1-2-4(7)8/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDFSQFHNKMLEEPC-BTJKTKAUSA-N
MW431.92 g/mol
LogP1.07
Rot. Bonds6

About 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433646) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433646
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1c2ccccc2CCc2ccc(Cl)cc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H22ClNO.C4H4O4/c1-21(2)11-12-22-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19;5-3(6)1-2-4(7)8/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDFSQFHNKMLEEPC-BTJKTKAUSA-N
XLogP1.07
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]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-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433646) is 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1c2ccccc2CCc2ccc(Cl)cc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is DFSQFHNKMLEEPC-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22ClNO.C4H4O4/c1-21(2)11-12-22-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19;5-3(6)1-2-4(7)8/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 431.92 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).