ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide

C22H34N2 — CID 142539044

IUPACethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide
SMILESC=C/C=C(C=C)/C(C)=N/C(CC)=N/C(=C)C(C=CC)=CCC.CC
InChIInChI=1S/C20H28N2.C2H6/c1-8-13-18(11-4)16(6)21-20(12-5)22-17(7)19(14-9-2)15-10-3;1-2/h8-9,11,13-15H,1,4,7,10,12H2,2-3,5-6H3;1-2H3/b14-9-,18-13+,19-15+,21-16+,22-20+;
InChIKeyWPRVINLFZHRPNY-CLXSSTLESA-N
MW326.53 g/mol
LogP7.01
Rot. Bonds8

About ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide

ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide (PubChem CID 142539044) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide.

Molecular Properties

Compound Nameethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide
PubChem CID142539044
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Nameethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide
SMILESC=C/C=C(C=C)/C(C)=N/C(CC)=N/C(=C)C(C=CC)=CCC.CC
InChIInChI=1S/C20H28N2.C2H6/c1-8-13-18(11-4)16(6)21-20(12-5)22-17(7)19(14-9-2)15-10-3;1-2/h8-9,11,13-15H,1,4,7,10,12H2,2-3,5-6H3;1-2H3/b14-9-,18-13+,19-15+,21-16+,22-20+;
InChIKeyWPRVINLFZHRPNY-CLXSSTLESA-N
XLogP7.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide?
The IUPAC name of ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide (CID 142539044) is ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide.
What is the SMILES notation for ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide?
The canonical SMILES for ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide is C=C/C=C(C=C)/C(C)=N/C(CC)=N/C(=C)C(C=CC)=CCC.CC.
What is the InChIKey of ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide?
The InChIKey is WPRVINLFZHRPNY-CLXSSTLESA-N. The full InChI is InChI=1S/C20H28N2.C2H6/c1-8-13-18(11-4)16(6)21-20(12-5)22-17(7)19(14-9-2)15-10-3;1-2/h8-9,11,13-15H,1,4,7,10,12H2,2-3,5-6H3;1-2H3/b14-9-,18-13+,19-15+,21-16+,22-20+;.
What are the key properties of ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide?
ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide has a molecular weight of 326.53 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-3-ethenylhexa-3,5-dien-2-ylidene]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]propanimidamide is sourced from PubChem (CID 142539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).