N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline

C46H49N4S2+ — CID 121322186

IUPACN-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline
SMILESCC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=CCN1Cc1ccccc1
InChIInChI=1S/C46H48N4S2/c1-37-33-41(25-29-49(37)35-43-9-5-3-6-10-43)15-13-39-17-21-45(22-18-39)47-27-31-51-52-32-28-48-46-23-19-40(20-24-46)14-16-42-26-30-50(38(2)34-42)36-44-11-7-4-8-12-44/h3-26,29,33-34,48H,27-28,30-32,35-36H2,1-2H3/p+1/b16-14+
InChIKeyKHSJCCORIURGGR-JQIJEIRASA-O
MW722.06 g/mol
LogP10.77
Rot. Bonds17

About N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline

N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline (PubChem CID 121322186) has the molecular formula C46H49N4S2+ and a molecular weight of 722.06 g/mol. Its IUPAC name is N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline
PubChem CID121322186
Molecular FormulaC46H49N4S2+
Molecular Weight722.06 g/mol
Exact Mass721.34
IUPAC NameN-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline
SMILESCC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=CCN1Cc1ccccc1
InChIInChI=1S/C46H48N4S2/c1-37-33-41(25-29-49(37)35-43-9-5-3-6-10-43)15-13-39-17-21-45(22-18-39)47-27-31-51-52-32-28-48-46-23-19-40(20-24-46)14-16-42-26-30-50(38(2)34-42)36-44-11-7-4-8-12-44/h3-26,29,33-34,48H,27-28,30-32,35-36H2,1-2H3/p+1/b16-14+
InChIKeyKHSJCCORIURGGR-JQIJEIRASA-O
XLogP10.77
TPSA31.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.06
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline?
The IUPAC name of N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline (CID 121322186) is N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline.
What is the SMILES notation for N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline?
The canonical SMILES for N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline is CC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=CCN1Cc1ccccc1.
What is the InChIKey of N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline?
The InChIKey is KHSJCCORIURGGR-JQIJEIRASA-O. The full InChI is InChI=1S/C46H48N4S2/c1-37-33-41(25-29-49(37)35-43-9-5-3-6-10-43)15-13-39-17-21-45(22-18-39)47-27-31-51-52-32-28-48-46-23-19-40(20-24-46)14-16-42-26-30-50(38(2)34-42)36-44-11-7-4-8-12-44/h3-26,29,33-34,48H,27-28,30-32,35-36H2,1-2H3/p+1/b16-14+.
What are the key properties of N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline?
N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline has a molecular weight of 722.06 g/mol, XLogP of 10.77, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-6-methyl-2H-pyridin-4-yl)ethenyl]aniline is sourced from PubChem (CID 121322186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).