N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine

C26H33N3 — CID 142897540

IUPACN-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine
SMILESC=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCCCc2cccc(C(C)C)c2)=C1
InChIInChI=1S/C26H33N3/c1-7-11-23(12-8-2)26-18-25(21(6)28-29-26)20(5)27-16-10-14-22-13-9-15-24(17-22)19(3)4/h7-9,11-13,15,17-19,27-28H,1,5-6,10,14,16H2,2-4H3/b12-8-,23-11+
InChIKeyZZRQJHRBUPDOGA-NGMJSWSKSA-N
MW387.57 g/mol
LogP5.93
Rot. Bonds10

About N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine

N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine (PubChem CID 142897540) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine
PubChem CID142897540
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC NameN-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine
SMILESC=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCCCc2cccc(C(C)C)c2)=C1
InChIInChI=1S/C26H33N3/c1-7-11-23(12-8-2)26-18-25(21(6)28-29-26)20(5)27-16-10-14-22-13-9-15-24(17-22)19(3)4/h7-9,11-13,15,17-19,27-28H,1,5-6,10,14,16H2,2-4H3/b12-8-,23-11+
InChIKeyZZRQJHRBUPDOGA-NGMJSWSKSA-N
XLogP5.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine?
The IUPAC name of N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine (CID 142897540) is N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine.
What is the SMILES notation for N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine?
The canonical SMILES for N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine is C=C/C=C(\C=C/C)C1=NNC(=C)C(C(=C)NCCCc2cccc(C(C)C)c2)=C1.
What is the InChIKey of N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine?
The InChIKey is ZZRQJHRBUPDOGA-NGMJSWSKSA-N. The full InChI is InChI=1S/C26H33N3/c1-7-11-23(12-8-2)26-18-25(21(6)28-29-26)20(5)27-16-10-14-22-13-9-15-24(17-22)19(3)4/h7-9,11-13,15,17-19,27-28H,1,5-6,10,14,16H2,2-4H3/b12-8-,23-11+.
What are the key properties of N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine?
N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine has a molecular weight of 387.57 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine is sourced from PubChem (CID 142897540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).