1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one

C26H31N5OS+2 — CID 143546417

IUPAC1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCN(C(=O)CCSc4nccc[n+]4C)CC3)cc2)cc1
InChIInChI=1S/C26H31N5OS/c1-28-15-10-23(11-16-28)5-4-22-6-8-24(9-7-22)30-17-19-31(20-18-30)25(32)12-21-33-26-27-13-3-14-29(26)2/h3-11,13-16H,12,17-21H2,1-2H3/q+2
InChIKeyFHCKUTKLNMCNND-UHFFFAOYSA-N
MW461.64 g/mol
LogP2.73
Rot. Bonds7

About 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one

1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one (PubChem CID 143546417) has the molecular formula C26H31N5OS+2 and a molecular weight of 461.64 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one
PubChem CID143546417
Molecular FormulaC26H31N5OS+2
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCN(C(=O)CCSc4nccc[n+]4C)CC3)cc2)cc1
InChIInChI=1S/C26H31N5OS/c1-28-15-10-23(11-16-28)5-4-22-6-8-24(9-7-22)30-17-19-31(20-18-30)25(32)12-21-33-26-27-13-3-14-29(26)2/h3-11,13-16H,12,17-21H2,1-2H3/q+2
InChIKeyFHCKUTKLNMCNND-UHFFFAOYSA-N
XLogP2.73
TPSA44.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-4-[2-[2-[4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]piperazin-1-yl]ethyldisulfanyl]ethyl]piperazine
CID 88591541
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
3-(2-chlorophenyl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 78777482

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one (CID 143546417) is 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one is C[n+]1ccc(/C=C/c2ccc(N3CCN(C(=O)CCSc4nccc[n+]4C)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
The InChIKey is FHCKUTKLNMCNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-28-15-10-23(11-16-28)5-4-22-6-8-24(9-7-22)30-17-19-31(20-18-30)25(32)12-21-33-26-27-13-3-14-29(26)2/h3-11,13-16H,12,17-21H2,1-2H3/q+2.
What are the key properties of 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one?
1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one has a molecular weight of 461.64 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]-3-(1-methylpyrimidin-1-ium-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 143546417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).