1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide

C28H26Br2N2 — CID 171336477

IUPAC1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
SMILESC(=Cc1ccccc1)C[n+]1ccc(-c2cc[n+](CC=Cc3ccccc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H26N2.2BrH/c1-3-9-25(10-4-1)13-7-19-29-21-15-27(16-22-29)28-17-23-30(24-18-28)20-8-14-26-11-5-2-6-12-26;;/h1-18,21-24H,19-20H2;2*1H/q+2;;/p-2
InChIKeyXWHNHWFXVZACED-UHFFFAOYSA-L
MW550.34 g/mol
LogP-0.64
Rot. Bonds7

About 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide

1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide (PubChem CID 171336477) has the molecular formula C28H26Br2N2 and a molecular weight of 550.34 g/mol. Its IUPAC name is 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
PubChem CID171336477
Molecular FormulaC28H26Br2N2
Molecular Weight550.34 g/mol
Exact Mass548.05
IUPAC Name1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
SMILESC(=Cc1ccccc1)C[n+]1ccc(-c2cc[n+](CC=Cc3ccccc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H26N2.2BrH/c1-3-9-25(10-4-1)13-7-19-29-21-15-27(16-22-29)28-17-23-30(24-18-28)20-8-14-26-11-5-2-6-12-26;;/h1-18,21-24H,19-20H2;2*1H/q+2;;/p-2
InChIKeyXWHNHWFXVZACED-UHFFFAOYSA-L
XLogP-0.64
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 172959662
2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 21235860
1-(3-fluoroprop-2-enyl)-4-phenylpyridin-1-ium
CID 70405310
1-[(2Z,4Z)-3-methyl-5-phenylpenta-2,4-dienyl]-4-phenylpyridin-1-ium
CID 23242474
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336
2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
CID 101166091
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
4-[1-[(Z)-3-phenylprop-2-enyl]pyridin-1-ium-3-yl]sulfonylmorpholine bromide
CID 45049666
4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
CID 90739457
2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 11645116
1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine
CID 6062243

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The IUPAC name of 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide (CID 171336477) is 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The canonical SMILES for 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide is C(=Cc1ccccc1)C[n+]1ccc(-c2cc[n+](CC=Cc3ccccc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The InChIKey is XWHNHWFXVZACED-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H26N2.2BrH/c1-3-9-25(10-4-1)13-7-19-29-21-15-27(16-22-29)28-17-23-30(24-18-28)20-8-14-26-11-5-2-6-12-26;;/h1-18,21-24H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide has a molecular weight of 550.34 g/mol, XLogP of -0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide is sourced from PubChem (CID 171336477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).