(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine

C29H41N3 — CID 129210584

IUPAC(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine
SMILESC=C=C(C)CCCCC1=N/C(=C/C(=C\C=C)C(=C)N2CCCC2)CN=C1CCC/C=C\C
InChIInChI=1S/C29H41N3/c1-6-9-10-11-18-28-29(19-13-12-17-24(4)8-3)31-27(23-30-28)22-26(16-7-2)25(5)32-20-14-15-21-32/h6-7,9,16,22H,2-3,5,10-15,17-21,23H2,1,4H3/b9-6-,26-16+,27-22+
InChIKeySTLCFZJEVUZKHR-NJWMCMMASA-N
MW431.67 g/mol
LogP7.53
Rot. Bonds13

About (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine

(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine (PubChem CID 129210584) has the molecular formula C29H41N3 and a molecular weight of 431.67 g/mol. Its IUPAC name is (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine.

Molecular Properties

Compound Name(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine
PubChem CID129210584
Molecular FormulaC29H41N3
Molecular Weight431.67 g/mol
Exact Mass431.33
IUPAC Name(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine
SMILESC=C=C(C)CCCCC1=N/C(=C/C(=C\C=C)C(=C)N2CCCC2)CN=C1CCC/C=C\C
InChIInChI=1S/C29H41N3/c1-6-9-10-11-18-28-29(19-13-12-17-24(4)8-3)31-27(23-30-28)22-26(16-7-2)25(5)32-20-14-15-21-32/h6-7,9,16,22H,2-3,5,10-15,17-21,23H2,1,4H3/b9-6-,26-16+,27-22+
InChIKeySTLCFZJEVUZKHR-NJWMCMMASA-N
XLogP7.53
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine?
The IUPAC name of (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine (CID 129210584) is (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine.
What is the SMILES notation for (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine?
The canonical SMILES for (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine is C=C=C(C)CCCCC1=N/C(=C/C(=C\C=C)C(=C)N2CCCC2)CN=C1CCC/C=C\C.
What is the InChIKey of (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine?
The InChIKey is STLCFZJEVUZKHR-NJWMCMMASA-N. The full InChI is InChI=1S/C29H41N3/c1-6-9-10-11-18-28-29(19-13-12-17-24(4)8-3)31-27(23-30-28)22-26(16-7-2)25(5)32-20-14-15-21-32/h6-7,9,16,22H,2-3,5,10-15,17-21,23H2,1,4H3/b9-6-,26-16+,27-22+.
What are the key properties of (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine?
(3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine has a molecular weight of 431.67 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(Z)-hex-4-enyl]-5-(5-methylhepta-5,6-dienyl)-3-[(2E)-2-(1-pyrrolidin-1-ylethenyl)penta-2,4-dienylidene]-2H-pyrazine is sourced from PubChem (CID 129210584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).