dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C24H29NO5 — CID 6433219

IUPACdimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1Cc2ccccc2CCc2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-21(2)13-14-22-20-15-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,20H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySRSTZQOHIXMQTJ-WLHGVMLRSA-N
MW411.50 g/mol
LogP0.61
Rot. Bonds6

About dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433219) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433219
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namedimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC1Cc2ccccc2CCc2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-21(2)13-14-22-20-15-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,20H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySRSTZQOHIXMQTJ-WLHGVMLRSA-N
XLogP0.61
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433219) is dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC1Cc2ccccc2CCc2ccccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is SRSTZQOHIXMQTJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H25NO.C4H4O4/c1-21(2)13-14-22-20-15-18-9-4-3-7-16(18)11-12-17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,20H,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).