2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene

C19H22BrN — CID 144645865

IUPAC2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
SMILESC=C.C=C/C(=C\C=C/C)c1cc(Br)nc(/C(C=C)=C/C)c1
InChIInChI=1S/C17H18BrN.C2H4/c1-5-9-10-14(8-4)15-11-16(13(6-2)7-3)19-17(18)12-15;1-2/h5-12H,2,4H2,1,3H3;1-2H2/b9-5-,13-7+,14-10+;
InChIKeyASHYOVTWDQKLII-QQCJWYPJSA-N
MW344.30 g/mol
LogP6.38
Rot. Bonds5

About 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene

2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene (PubChem CID 144645865) has the molecular formula C19H22BrN and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene.

Molecular Properties

Compound Name2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
PubChem CID144645865
Molecular FormulaC19H22BrN
Molecular Weight344.30 g/mol
Exact Mass343.09
IUPAC Name2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
SMILESC=C.C=C/C(=C\C=C/C)c1cc(Br)nc(/C(C=C)=C/C)c1
InChIInChI=1S/C17H18BrN.C2H4/c1-5-9-10-14(8-4)15-11-16(13(6-2)7-3)19-17(18)12-15;1-2/h5-12H,2,4H2,1,3H3;1-2H2/b9-5-,13-7+,14-10+;
InChIKeyASHYOVTWDQKLII-QQCJWYPJSA-N
XLogP6.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.30
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The IUPAC name of 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene (CID 144645865) is 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene.
What is the SMILES notation for 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The canonical SMILES for 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene is C=C.C=C/C(=C\C=C/C)c1cc(Br)nc(/C(C=C)=C/C)c1.
What is the InChIKey of 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The InChIKey is ASHYOVTWDQKLII-QQCJWYPJSA-N. The full InChI is InChI=1S/C17H18BrN.C2H4/c1-5-9-10-14(8-4)15-11-16(13(6-2)7-3)19-17(18)12-15;1-2/h5-12H,2,4H2,1,3H3;1-2H2/b9-5-,13-7+,14-10+;.
What are the key properties of 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene has a molecular weight of 344.30 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene is sourced from PubChem (CID 144645865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).