trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

C19H26Br2N2 — CID 6538046

IUPACtrimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H26N2.2BrH/c1-21(2,3)17-7-14-20-15-12-19(13-16-20)11-10-18-8-5-4-6-9-18;;/h4-6,8-13,15-16H,7,14,17H2,1-3H3;2*1H/q+2;;/p-2/b11-10+;;
InChIKeyPPNGBUNXPYHPHB-BGNBUWATSA-L
MW442.24 g/mol
LogP-2.75
Rot. Bonds6

About trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (PubChem CID 6538046) has the molecular formula C19H26Br2N2 and a molecular weight of 442.24 g/mol. Its IUPAC name is trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
PubChem CID6538046
Molecular FormulaC19H26Br2N2
Molecular Weight442.24 g/mol
Exact Mass440.05
IUPAC Nametrimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C19H26N2.2BrH/c1-21(2,3)17-7-14-20-15-12-19(13-16-20)11-10-18-8-5-4-6-9-18;;/h4-6,8-13,15-16H,7,14,17H2,1-3H3;2*1H/q+2;;/p-2/b11-10+;;
InChIKeyPPNGBUNXPYHPHB-BGNBUWATSA-L
XLogP-2.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
CID 6446702
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
CID 71336311
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium
CID 170313171
3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide
CID 6508716
3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide
CID 11525775
CID 70569152
CID 70569152
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The IUPAC name of trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (CID 6538046) is trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.
What is the SMILES notation for trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The canonical SMILES for trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The InChIKey is PPNGBUNXPYHPHB-BGNBUWATSA-L. The full InChI is InChI=1S/C19H26N2.2BrH/c1-21(2,3)17-7-14-20-15-12-19(13-16-20)11-10-18-8-5-4-6-9-18;;/h4-6,8-13,15-16H,7,14,17H2,1-3H3;2*1H/q+2;;/p-2/b11-10+;;.
What are the key properties of trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide has a molecular weight of 442.24 g/mol, XLogP of -2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is sourced from PubChem (CID 6538046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).