1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide

C24H33BrN2 — CID 70455196

IUPAC1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N2CCCCC2)cc1.[Br-]
InChIInChI=1S/C24H33N2.BrH/c1-2-3-4-7-18-25-21-10-6-11-23(25)15-12-22-13-16-24(17-14-22)26-19-8-5-9-20-26;/h6,10-17,21H,2-5,7-9,18-20H2,1H3;1H/q+1;/p-1
InChIKeyYVKUPROAXYENAP-UHFFFAOYSA-M
MW429.45 g/mol
LogP2.72
Rot. Bonds8

About 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide

1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide (PubChem CID 70455196) has the molecular formula C24H33BrN2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
PubChem CID70455196
Molecular FormulaC24H33BrN2
Molecular Weight429.45 g/mol
Exact Mass428.18
IUPAC Name1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N2CCCCC2)cc1.[Br-]
InChIInChI=1S/C24H33N2.BrH/c1-2-3-4-7-18-25-21-10-6-11-23(25)15-12-22-13-16-24(17-14-22)26-19-8-5-9-20-26;/h6,10-17,21H,2-5,7-9,18-20H2,1H3;1H/q+1;/p-1
InChIKeyYVKUPROAXYENAP-UHFFFAOYSA-M
XLogP2.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
CID 88937018
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815962
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
1-butyl-3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium
CID 23534262

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide?
The IUPAC name of 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide (CID 70455196) is 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide.
What is the SMILES notation for 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide?
The canonical SMILES for 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide is CCCCCC[n+]1ccccc1C=Cc1ccc(N2CCCCC2)cc1.[Br-].
What is the InChIKey of 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide?
The InChIKey is YVKUPROAXYENAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N2.BrH/c1-2-3-4-7-18-25-21-10-6-11-23(25)15-12-22-13-16-24(17-14-22)26-19-8-5-9-20-26;/h6,10-17,21H,2-5,7-9,18-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide?
1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide has a molecular weight of 429.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide is sourced from PubChem (CID 70455196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).