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

C40H52N6S2+2 — CID 88591541

IUPAC1-[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
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCN(CCSSCCN4CCN(c5ccc(CCc6cc[n+](C)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C40H52N6S2/c1-41-19-15-37(16-20-41)5-3-35-7-11-39(12-8-35)45-27-23-43(24-28-45)31-33-47-48-34-32-44-25-29-46(30-26-44)40-13-9-36(10-14-40)4-6-38-17-21-42(2)22-18-38/h3,5,7-22H,4,6,23-34H2,1-2H3/q+2
InChIKeyZJUYVKNCEIUFDU-UHFFFAOYSA-N
MW681.03 g/mol
LogP5.62
Rot. Bonds14

About 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

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 (PubChem CID 88591541) has the molecular formula C40H52N6S2+2 and a molecular weight of 681.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID88591541
Molecular FormulaC40H52N6S2+2
Molecular Weight681.03 g/mol
Exact Mass680.37
IUPAC Name1-[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
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCN(CCSSCCN4CCN(c5ccc(CCc6cc[n+](C)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C40H52N6S2/c1-41-19-15-37(16-20-41)5-3-35-7-11-39(12-8-35)45-27-23-43(24-28-45)31-33-47-48-34-32-44-25-29-46(30-26-44)40-13-9-36(10-14-40)4-6-38-17-21-42(2)22-18-38/h3,5,7-22H,4,6,23-34H2,1-2H3/q+2
InChIKeyZJUYVKNCEIUFDU-UHFFFAOYSA-N
XLogP5.62
TPSA20.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.03
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
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4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
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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
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2-amino-2-[[1-amino-2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]propyl-methylamino]-2-oxoethyl]disulfanyl]-N-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]propyl]-N-methylacetamide;N-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]propyl]-2-[[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]propyl-methylamino]-2-oxoethyl]disulfanyl]-N-methylacetamide;1-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-4-[4-[4-[4-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-yl]butyldisulfanyl]butyl]-1,4-diazepane;N-methyl-2-[[2-[methyl-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]amino]-2-oxoethyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]acetamide;N-methyl-N-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;1-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-4-[2-[2-[4-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]piperazin-1-yl]ethyldisulfanyl]ethyl]piperazine
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1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
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CID 101246264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1ccc(/C=C/c2ccc(N3CCN(CCSSCCN4CCN(c5ccc(CCc6cc[n+](C)cc6)cc5)CC4)CC3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZJUYVKNCEIUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6S2/c1-41-19-15-37(16-20-41)5-3-35-7-11-39(12-8-35)45-27-23-43(24-28-45)31-33-47-48-34-32-44-25-29-46(30-26-44)40-13-9-36(10-14-40)4-6-38-17-21-42(2)22-18-38/h3,5,7-22H,4,6,23-34H2,1-2H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 681.03 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88591541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).