1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane

C27H37N3 — CID 142897742

IUPAC1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane
SMILESC=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCc2ccc(C)cc2)=C1.CCCCC
InChIInChI=1S/C22H25N3.C5H12/c1-6-8-20(9-7-2)22-14-21(18(5)24-25-22)17(4)23-15-19-12-10-16(3)11-13-19;1-3-5-4-2/h6-14,23-24H,1,4-5,15H2,2-3H3;3-5H2,1-2H3/b9-7-,20-8+;
InChIKeyQAFJZDOEDXTTAA-SYAZIGPLSA-N
MW403.61 g/mol
LogP6.88
Rot. Bonds9

About 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane

1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane (PubChem CID 142897742) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane.

Molecular Properties

Compound Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane
PubChem CID142897742
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane
SMILESC=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCc2ccc(C)cc2)=C1.CCCCC
InChIInChI=1S/C22H25N3.C5H12/c1-6-8-20(9-7-2)22-14-21(18(5)24-25-22)17(4)23-15-19-12-10-16(3)11-13-19;1-3-5-4-2/h6-14,23-24H,1,4-5,15H2,2-3H3;3-5H2,1-2H3/b9-7-,20-8+;
InChIKeyQAFJZDOEDXTTAA-SYAZIGPLSA-N
XLogP6.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane?
The IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane (CID 142897742) is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane.
What is the SMILES notation for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane?
The canonical SMILES for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane is C=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCc2ccc(C)cc2)=C1.CCCCC.
What is the InChIKey of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane?
The InChIKey is QAFJZDOEDXTTAA-SYAZIGPLSA-N. The full InChI is InChI=1S/C22H25N3.C5H12/c1-6-8-20(9-7-2)22-14-21(18(5)24-25-22)17(4)23-15-19-12-10-16(3)11-13-19;1-3-5-4-2/h6-14,23-24H,1,4-5,15H2,2-3H3;3-5H2,1-2H3/b9-7-,20-8+;.
What are the key properties of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane?
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane has a molecular weight of 403.61 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane is sourced from PubChem (CID 142897742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).