4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium

C32H36N2+2 — CID 52914674

IUPAC4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
SMILESC(=C/C[n+]1ccc(CCCc2ccccc2)cc1)\C[n+]1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C32H36N2/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30/h1-8,11-14,19-22,25-28H,9-10,15-18,23-24H2/q+2/b8-7+
InChIKeyLRJOHLUFMUTZEU-BQYQJAHWSA-N
MW448.65 g/mol
LogP5.87
Rot. Bonds12

About 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium

4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium (PubChem CID 52914674) has the molecular formula C32H36N2+2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
PubChem CID52914674
Molecular FormulaC32H36N2+2
Molecular Weight448.65 g/mol
Exact Mass448.29
IUPAC Name4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
SMILESC(=C/C[n+]1ccc(CCCc2ccccc2)cc1)\C[n+]1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C32H36N2/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30/h1-8,11-14,19-22,25-28H,9-10,15-18,23-24H2/q+2/b8-7+
InChIKeyLRJOHLUFMUTZEU-BQYQJAHWSA-N
XLogP5.87
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The IUPAC name of 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium (CID 52914674) is 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium.
What is the SMILES notation for 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The canonical SMILES for 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium is C(=C/C[n+]1ccc(CCCc2ccccc2)cc1)\C[n+]1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The InChIKey is LRJOHLUFMUTZEU-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H36N2/c1-3-11-29(12-4-1)15-9-17-31-19-25-33(26-20-31)23-7-8-24-34-27-21-32(22-28-34)18-10-16-30-13-5-2-6-14-30/h1-8,11-14,19-22,25-28H,9-10,15-18,23-24H2/q+2/b8-7+.
What are the key properties of 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium has a molecular weight of 448.65 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-1-[(E)-4-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium is sourced from PubChem (CID 52914674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).