N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane

C20H29N — CID 143019351

IUPACN-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane
SMILESC=C/C(=C\N=C(C)C)C1=C/C(=C/C=C\C)C(C)C=C1.CC
InChIInChI=1S/C18H23N.C2H6/c1-6-8-9-17-12-18(11-10-15(17)5)16(7-2)13-19-14(3)4;1-2/h6-13,15H,2H2,1,3-5H3;1-2H3/b8-6-,16-13+,17-9-;
InChIKeyOSGDOWPQCCRBNZ-RBQHXCDPSA-N
MW283.46 g/mol
LogP6.20
Rot. Bonds4

About N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane

N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane (PubChem CID 143019351) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane.

Molecular Properties

Compound NameN-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane
PubChem CID143019351
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC NameN-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane
SMILESC=C/C(=C\N=C(C)C)C1=C/C(=C/C=C\C)C(C)C=C1.CC
InChIInChI=1S/C18H23N.C2H6/c1-6-8-9-17-12-18(11-10-15(17)5)16(7-2)13-19-14(3)4;1-2/h6-13,15H,2H2,1,3-5H3;1-2H3/b8-6-,16-13+,17-9-;
InChIKeyOSGDOWPQCCRBNZ-RBQHXCDPSA-N
XLogP6.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 56.20
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-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane?
The IUPAC name of N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane (CID 143019351) is N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane.
What is the SMILES notation for N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane?
The canonical SMILES for N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane is C=C/C(=C\N=C(C)C)C1=C/C(=C/C=C\C)C(C)C=C1.CC.
What is the InChIKey of N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane?
The InChIKey is OSGDOWPQCCRBNZ-RBQHXCDPSA-N. The full InChI is InChI=1S/C18H23N.C2H6/c1-6-8-9-17-12-18(11-10-15(17)5)16(7-2)13-19-14(3)4;1-2/h6-13,15H,2H2,1,3-5H3;1-2H3/b8-6-,16-13+,17-9-;.
What are the key properties of N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane?
N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane has a molecular weight of 283.46 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[(3E)-3-[(Z)-but-2-enylidene]-4-methylcyclohexa-1,5-dien-1-yl]buta-1,3-dienyl]propan-2-imine;ethane is sourced from PubChem (CID 143019351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).