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

C24H29NO5 — CID 6433645

IUPACdimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCc1ccc2c(c1)C(OCC[NH+](C)C)c1ccccc1CC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-15-8-9-17-11-10-16-6-4-5-7-18(16)20(19(17)14-15)22-13-12-21(2)3;5-3(6)1-2-4(7)8/h4-9,14,20H,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQUXPKLSEKTYCHD-BTJKTKAUSA-N
MW411.50 g/mol
LogP0.72
Rot. Bonds6

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

dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433645) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433645
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namedimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCc1ccc2c(c1)C(OCC[NH+](C)C)c1ccccc1CC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25NO.C4H4O4/c1-15-8-9-17-11-10-16-6-4-5-7-18(16)20(19(17)14-15)22-13-12-21(2)3;5-3(6)1-2-4(7)8/h4-9,14,20H,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQUXPKLSEKTYCHD-BTJKTKAUSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(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

Related Compounds

N-isopropyl-N-{2-[(2-methylphenyl)(phenyl)methoxy]ethyl}-2-propanamine
CID 15945589
Ethylamine, N,N-dimethyl-2-(di-2,6-xylylmethoxy)-, hydrochloride
CID 29129
Ethylamine, N,N-dimethyl-2-(di-(o,m'-tolyl)methoxy)-, hydrochloride
CID 45373
Ethylamine, N,N-dimethyl-2-(mesityl(phenyl)methoxy)-, hydrochloride
CID 45377
CID 15945693
CID 15945693
(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)ethanamine
CID 23723126
Ethylamine, N,N-dimethyl-2-(2-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)ethoxy)-, oxalate
CID 13123
Ethanamine, N,N-dimethyl-2-((6,7,8,9-tetrahydro-5-phenyl-5H-benzocyclohepten-5-yl)oxy)-, ethandioate (1:1)
CID 38490
Ethylamine, N,N-dimethyl-2-((5,6,11,12-tetrahydrodibenzo(a,e)cycloocten-5-yl)oxy)-, fumarate (1:1)
CID 6433219
Ethylamine, N,N-dimethyl-2-(alpha-(alpha,alpha,alpha-trifluoro-m-tolyl)benzyloxy)-, fumarate
CID 6433359
Ethylamine, 2-((10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433526
Ethylamine, 2-((10,11-dihydro-3-chloro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433646

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433645) is dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is Cc1ccc2c(c1)C(OCC[NH+](C)C)c1ccccc1CC2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is QUXPKLSEKTYCHD-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25NO.C4H4O4/c1-15-8-9-17-11-10-16-6-4-5-7-18(16)20(19(17)14-15)22-13-12-21(2)3;5-3(6)1-2-4(7)8/h4-9,14,20H,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).