4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

C45H48N4S2+2 — CID 143546597

IUPAC4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=C[NH+]1Cc1ccccc1
InChIInChI=1S/C45H46N4S2/c1-36-31-40(25-28-48(36)33-41-9-5-3-6-10-41)15-13-38-17-21-44(22-18-38)46-26-29-50-51-30-27-47-45-23-19-39(20-24-45)14-16-43-32-37(2)49(35-43)34-42-11-7-4-8-12-42/h3-25,28,31-32,35,47H,26-27,29-30,33-34H2,1-2H3/p+2/b16-14+
InChIKeyQUCSGRTYYYIDLL-JQIJEIRASA-P
MW709.04 g/mol
LogP9.31
Rot. Bonds17

About 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline

4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (PubChem CID 143546597) has the molecular formula C45H48N4S2+2 and a molecular weight of 709.04 g/mol. Its IUPAC name is 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
PubChem CID143546597
Molecular FormulaC45H48N4S2+2
Molecular Weight709.04 g/mol
Exact Mass708.33
IUPAC Name4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
SMILESCC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=C[NH+]1Cc1ccccc1
InChIInChI=1S/C45H46N4S2/c1-36-31-40(25-28-48(36)33-41-9-5-3-6-10-41)15-13-38-17-21-44(22-18-38)46-26-29-50-51-30-27-47-45-23-19-39(20-24-45)14-16-43-32-37(2)49(35-43)34-42-11-7-4-8-12-42/h3-25,28,31-32,35,47H,26-27,29-30,33-34H2,1-2H3/p+2/b16-14+
InChIKeyQUCSGRTYYYIDLL-JQIJEIRASA-P
XLogP9.31
TPSA32.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.04
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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
4-[5-(benzylamino)-3-ethylidenehex-4-enyl]-N-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 163462574
benzyl-[4-[2-[4-[2-[2-[4-[2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethylamino]phenyl]ethyl]hexa-2,4-dien-2-yl]azanium
CID 163462573
4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595629
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
CID 157334951
N-[2-[2-[4-[(1E,3Z,4Z)-5-(benzylamino)-3-ethylidenehexa-1,4-dienyl]-N-methylanilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylaniline
CID 143546677
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 157334954
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
N-[2-[2-[2-[(E)-2-(1-ethyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-2-[(E)-2-(1-ethyl-6-methyl-2H-pyridin-4-yl)ethenyl]-N-methylaniline
CID 90435863
N-(2-propylsulfanylethyl)aniline
CID 62577965
4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89191654

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The IUPAC name of 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline (CID 143546597) is 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline.
What is the SMILES notation for 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The canonical SMILES for 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is CC1=CC(/C=C/c2ccc(NCCSSCCNc3ccc(/C=C/c4cc[n+](Cc5ccccc5)c(C)c4)cc3)cc2)=C[NH+]1Cc1ccccc1.
What is the InChIKey of 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
The InChIKey is QUCSGRTYYYIDLL-JQIJEIRASA-P. The full InChI is InChI=1S/C45H46N4S2/c1-36-31-40(25-28-48(36)33-41-9-5-3-6-10-41)15-13-38-17-21-44(22-18-38)46-26-29-50-51-30-27-47-45-23-19-39(20-24-45)14-16-43-32-37(2)49(35-43)34-42-11-7-4-8-12-42/h3-25,28,31-32,35,47H,26-27,29-30,33-34H2,1-2H3/p+2/b16-14+.
What are the key properties of 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline?
4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline has a molecular weight of 709.04 g/mol, XLogP of 9.31, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline is sourced from PubChem (CID 143546597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).