N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine

C21H27N — CID 130291482

IUPACN-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine
SMILESC=CC1=C2C(C)C2(/N=C\CC)C(/C=C/C=CC)/C(=C\C)C=C1
InChIInChI=1S/C21H27N/c1-6-10-11-12-19-17(8-3)13-14-18(9-4)20-16(5)21(19,20)22-15-7-2/h6,8-16,19H,4,7H2,1-3,5H3/b10-6?,12-11+,17-8-,22-15-
InChIKeyPWPGGVVESSGOOG-PYCCTXKLSA-N
MW293.45 g/mol
LogP5.60
Rot. Bonds5

About N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine

N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine (PubChem CID 130291482) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine.

Molecular Properties

Compound NameN-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine
PubChem CID130291482
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC NameN-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine
SMILESC=CC1=C2C(C)C2(/N=C\CC)C(/C=C/C=CC)/C(=C\C)C=C1
InChIInChI=1S/C21H27N/c1-6-10-11-12-19-17(8-3)13-14-18(9-4)20-16(5)21(19,20)22-15-7-2/h6,8-16,19H,4,7H2,1-3,5H3/b10-6?,12-11+,17-8-,22-15-
InChIKeyPWPGGVVESSGOOG-PYCCTXKLSA-N
XLogP5.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine?
The IUPAC name of N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine (CID 130291482) is N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine.
What is the SMILES notation for N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine?
The canonical SMILES for N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine is C=CC1=C2C(C)C2(/N=C\CC)C(/C=C/C=CC)/C(=C\C)C=C1.
What is the InChIKey of N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine?
The InChIKey is PWPGGVVESSGOOG-PYCCTXKLSA-N. The full InChI is InChI=1S/C21H27N/c1-6-10-11-12-19-17(8-3)13-14-18(9-4)20-16(5)21(19,20)22-15-7-2/h6,8-16,19H,4,7H2,1-3,5H3/b10-6?,12-11+,17-8-,22-15-.
What are the key properties of N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine?
N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine has a molecular weight of 293.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-6-ethenyl-3-ethylidene-8-methyl-2-[(1E)-penta-1,3-dienyl]-1-bicyclo[5.1.0]octa-4,6-dienyl]propan-1-imine is sourced from PubChem (CID 130291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).