1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide

C17H22BrNO — CID 44531233

IUPAC1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide
SMILESBr.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21
InChIInChI=1S/C17H21NO.BrH/c1-3-5-6-7-17-16-9-8-15(19-12-4-2)13-14(16)10-11-18-17;/h3,5-9,13H,4,10-12H2,1-2H3;1H/b5-3+,7-6+;
InChIKeyZNRJFBICJDASOJ-WJXKTOMQSA-N
MW336.27 g/mol
LogP4.53
Rot. Bonds5

About 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide

1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide (PubChem CID 44531233) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide.

Molecular Properties

Compound Name1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide
PubChem CID44531233
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide
SMILESBr.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21
InChIInChI=1S/C17H21NO.BrH/c1-3-5-6-7-17-16-9-8-15(19-12-4-2)13-14(16)10-11-18-17;/h3,5-9,13H,4,10-12H2,1-2H3;1H/b5-3+,7-6+;
InChIKeyZNRJFBICJDASOJ-WJXKTOMQSA-N
XLogP4.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide?
The IUPAC name of 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide (CID 44531233) is 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide.
What is the SMILES notation for 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide?
The canonical SMILES for 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide is Br.C/C=C/C=C/C1=NCCc2cc(OCCC)ccc21.
What is the InChIKey of 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide?
The InChIKey is ZNRJFBICJDASOJ-WJXKTOMQSA-N. The full InChI is InChI=1S/C17H21NO.BrH/c1-3-5-6-7-17-16-9-8-15(19-12-4-2)13-14(16)10-11-18-17;/h3,5-9,13H,4,10-12H2,1-2H3;1H/b5-3+,7-6+;.
What are the key properties of 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide?
1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide has a molecular weight of 336.27 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-penta-1,3-dienyl]-6-propoxy-3,4-dihydroisoquinoline;hydrobromide is sourced from PubChem (CID 44531233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).