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

C24H27NO4 — CID 69101369

IUPACbut-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
SMILESC=C1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H23N.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/h4-11,17H,1,12-14H2,2-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPXERCSFUPPSBIT-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.05
Rot. Bonds5

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

but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine (PubChem CID 69101369) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
PubChem CID69101369
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine
SMILESC=C1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H23N.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/h4-11,17H,1,12-14H2,2-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPXERCSFUPPSBIT-UHFFFAOYSA-N
XLogP4.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine (CID 69101369) is but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine is C=C1c2ccccc2CC(CCN(C)C)c2ccccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
The InChIKey is PXERCSFUPPSBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.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/h4-11,17H,1,12-14H2,2-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine?
but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine has a molecular weight of 393.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-2-(2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine is sourced from PubChem (CID 69101369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).