(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal

C12H18N2O — CID 163692159

IUPAC(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal
SMILES[H]/N=C(C=O)/C=C/C(=C\C)C/C=N/CCC
InChIInChI=1S/C12H18N2O/c1-3-8-14-9-7-11(4-2)5-6-12(13)10-15/h4-6,9-10,13H,3,7-8H2,1-2H3/b6-5+,11-4+,13-12-,14-9+
InChIKeyJTWSRGFIVAXWHT-HCCDKPQGSA-N
MW206.29 g/mol
LogP2.58
Rot. Bonds7

About (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal

(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal (PubChem CID 163692159) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal.

Molecular Properties

Compound Name(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal
PubChem CID163692159
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal
SMILES[H]/N=C(C=O)/C=C/C(=C\C)C/C=N/CCC
InChIInChI=1S/C12H18N2O/c1-3-8-14-9-7-11(4-2)5-6-12(13)10-15/h4-6,9-10,13H,3,7-8H2,1-2H3/b6-5+,11-4+,13-12-,14-9+
InChIKeyJTWSRGFIVAXWHT-HCCDKPQGSA-N
XLogP2.58
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethenyl-5-methyliminopent-3-enal
CID 88961130
(Z)-6-imino-2-methyliminohex-3-enal
CID 137508778
(3E)-4-methanimidoyl-2-methyliminohexa-3,5-dienal
CID 143189898
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
CID 144533575
ethane;(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947771
(3Z,5E)-5-ethylidene-8-methyl-6-methyliminonona-3,7-dienal
CID 142857928
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal
CID 144533576
(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947772
(3Z)-4-methyl-2-propyliminohexa-3,5-dienal
CID 171811389
(2E)-3-[(E)-2-[(E)-but-1-enyl]hex-2-enyl]imino-2-hydrazinylidenepropanal
CID 172271755

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal?
The IUPAC name of (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal (CID 163692159) is (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal.
What is the SMILES notation for (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal?
The canonical SMILES for (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal is [H]/N=C(C=O)/C=C/C(=C\C)C/C=N/CCC.
What is the InChIKey of (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal?
The InChIKey is JTWSRGFIVAXWHT-HCCDKPQGSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-8-14-9-7-11(4-2)5-6-12(13)10-15/h4-6,9-10,13H,3,7-8H2,1-2H3/b6-5+,11-4+,13-12-,14-9+.
What are the key properties of (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal?
(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal has a molecular weight of 206.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal is sourced from PubChem (CID 163692159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).