(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

C23H25NO5 — CID 23723126

IUPAC(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
SMILESCN(C)CCOC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-12,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUQRQYIWGDXJJBJ-BTJKTKAUSA-N
MW395.46 g/mol
LogP3.55
Rot. Bonds6

About (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

(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 (PubChem CID 23723126) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23723126
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(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
SMILESCN(C)CCOC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H21NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-12,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUQRQYIWGDXJJBJ-BTJKTKAUSA-N
XLogP3.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCOC1c2ccccc2C=Cc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is UQRQYIWGDXJJBJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H21NO.C4H4O4/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19;5-3(6)1-2-4(7)8/h3-12,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (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?
(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 has a molecular weight of 395.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23723126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).