N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine

C19H26N2 — CID 146429416

IUPACN-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine
SMILESC=CCC/C=C1\CNC=C1C(=C)C(C)/C(C=C)=C/N=C/C
InChIInChI=1S/C19H26N2/c1-6-9-10-11-18-13-21-14-19(18)16(5)15(4)17(7-2)12-20-8-3/h6-8,11-12,14-15,21H,1-2,5,9-10,13H2,3-4H3/b17-12+,18-11+,20-8+
InChIKeyGREKSXWZTRKUTO-NHLVAIQVSA-N
MW282.43 g/mol
LogP4.72
Rot. Bonds8

About N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine

N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine (PubChem CID 146429416) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine
PubChem CID146429416
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC NameN-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine
SMILESC=CCC/C=C1\CNC=C1C(=C)C(C)/C(C=C)=C/N=C/C
InChIInChI=1S/C19H26N2/c1-6-9-10-11-18-13-21-14-19(18)16(5)15(4)17(7-2)12-20-8-3/h6-8,11-12,14-15,21H,1-2,5,9-10,13H2,3-4H3/b17-12+,18-11+,20-8+
InChIKeyGREKSXWZTRKUTO-NHLVAIQVSA-N
XLogP4.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine?
The IUPAC name of N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine (CID 146429416) is N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine is C=CCC/C=C1\CNC=C1C(=C)C(C)/C(C=C)=C/N=C/C.
What is the InChIKey of N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine?
The InChIKey is GREKSXWZTRKUTO-NHLVAIQVSA-N. The full InChI is InChI=1S/C19H26N2/c1-6-9-10-11-18-13-21-14-19(18)16(5)15(4)17(7-2)12-20-8-3/h6-8,11-12,14-15,21H,1-2,5,9-10,13H2,3-4H3/b17-12+,18-11+,20-8+.
What are the key properties of N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine?
N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine has a molecular weight of 282.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-ethenyl-3-methyl-4-[(3Z)-3-pent-4-enylidene-1,2-dihydropyrrol-4-yl]penta-1,4-dienyl]ethanimine is sourced from PubChem (CID 146429416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).