(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine

C24H29NO4 — CID 5384562

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
SMILESCC1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20;5-3(6)1-2-4(7)8/h4-11,15,17H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJFYBGWUSPYVBQB-BTJKTKAUSA-N
MW395.50 g/mol
LogP4.14
Rot. Bonds5

About (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine (PubChem CID 5384562) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
PubChem CID5384562
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
SMILESCC1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20;5-3(6)1-2-4(7)8/h4-11,15,17H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJFYBGWUSPYVBQB-BTJKTKAUSA-N
XLogP4.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine (CID 5384562) is (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine is CC1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The InChIKey is JFYBGWUSPYVBQB-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25N.C4H4O4/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20;5-3(6)1-2-4(7)8/h4-11,15,17H,12-14H2,1-3H3;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-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine has a molecular weight of 395.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine is sourced from PubChem (CID 5384562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).