(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine

C21H24N4 — CID 177047334

IUPAC(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine
SMILES[H]/N=C/C(=N/C=C/C=N/C1=NCCC=C1/C=C\C=C)C(/C=C\C=C)=C/C
InChIInChI=1S/C21H24N4/c1-4-7-11-18(6-3)20(17-22)23-15-10-16-25-21-19(12-8-5-2)13-9-14-24-21/h4-8,10-13,15-17,22H,1-2,9,14H2,3H3/b11-7-,12-8-,15-10+,18-6+,22-17+,23-20+,25-16+
InChIKeyAKKWLHCXNBTLGS-DQCBBDFASA-N
MW332.45 g/mol
LogP4.82
Rot. Bonds8

About (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine

(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine (PubChem CID 177047334) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine.

Molecular Properties

Compound Name(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine
PubChem CID177047334
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine
SMILES[H]/N=C/C(=N/C=C/C=N/C1=NCCC=C1/C=C\C=C)C(/C=C\C=C)=C/C
InChIInChI=1S/C21H24N4/c1-4-7-11-18(6-3)20(17-22)23-15-10-16-25-21-19(12-8-5-2)13-9-14-24-21/h4-8,10-13,15-17,22H,1-2,9,14H2,3H3/b11-7-,12-8-,15-10+,18-6+,22-17+,23-20+,25-16+
InChIKeyAKKWLHCXNBTLGS-DQCBBDFASA-N
XLogP4.82
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine?
The IUPAC name of (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine (CID 177047334) is (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine.
What is the SMILES notation for (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine?
The canonical SMILES for (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine is [H]/N=C/C(=N/C=C/C=N/C1=NCCC=C1/C=C\C=C)C(/C=C\C=C)=C/C.
What is the InChIKey of (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine?
The InChIKey is AKKWLHCXNBTLGS-DQCBBDFASA-N. The full InChI is InChI=1S/C21H24N4/c1-4-7-11-18(6-3)20(17-22)23-15-10-16-25-21-19(12-8-5-2)13-9-14-24-21/h4-8,10-13,15-17,22H,1-2,9,14H2,3H3/b11-7-,12-8-,15-10+,18-6+,22-17+,23-20+,25-16+.
What are the key properties of (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine?
(3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine has a molecular weight of 332.45 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-2-N-[(E)-3-[[5-[(1Z)-buta-1,3-dienyl]-2,3-dihydropyridin-6-yl]imino]prop-1-enyl]-3-ethylidenehepta-4,6-diene-1,2-diimine is sourced from PubChem (CID 177047334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).