N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline

C52H61N4S2+ — CID 90435748

IUPACN-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline
SMILESCCN1C=CC(/C=C/c2ccc(N(CCCCSSCCCCN(Cc3ccccc3)c3ccc(/C=C/c4cc[n+](CC)cc4)cc3)Cc3ccccc3)cc2)=CC1
InChIInChI=1S/C52H61N4S2/c1-3-53-37-31-47(32-38-53)21-19-45-23-27-51(28-24-45)55(43-49-15-7-5-8-16-49)35-11-13-41-57-58-42-14-12-36-56(44-50-17-9-6-10-18-50)52-29-25-46(26-30-52)20-22-48-33-39-54(4-2)40-34-48/h5-10,15-34,37-39H,3-4,11-14,35-36,40-44H2,1-2H3/q+1/b22-20+
InChIKeyNREORJDHKSCMBU-LSDHQDQOSA-N
MW806.22 g/mol
LogP12.61
Rot. Bonds23

About N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline

N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline (PubChem CID 90435748) has the molecular formula C52H61N4S2+ and a molecular weight of 806.22 g/mol. Its IUPAC name is N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline
PubChem CID90435748
Molecular FormulaC52H61N4S2+
Molecular Weight806.22 g/mol
Exact Mass805.43
IUPAC NameN-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline
SMILESCCN1C=CC(/C=C/c2ccc(N(CCCCSSCCCCN(Cc3ccccc3)c3ccc(/C=C/c4cc[n+](CC)cc4)cc3)Cc3ccccc3)cc2)=CC1
InChIInChI=1S/C52H61N4S2/c1-3-53-37-31-47(32-38-53)21-19-45-23-27-51(28-24-45)55(43-49-15-7-5-8-16-49)35-11-13-41-57-58-42-14-12-36-56(44-50-17-9-6-10-18-50)52-29-25-46(26-30-52)20-22-48-33-39-54(4-2)40-34-48/h5-10,15-34,37-39H,3-4,11-14,35-36,40-44H2,1-2H3/q+1/b22-20+
InChIKeyNREORJDHKSCMBU-LSDHQDQOSA-N
XLogP12.61
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.22
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Analyze N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline with MolForge

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Related Compounds

4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
CID 143546527
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 144798388
N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
CID 149014389
3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 72596297
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 90084578
4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]-N,N-dipropylaniline
CID 141046807
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid
CID 90937590

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline?
The IUPAC name of N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline (CID 90435748) is N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline.
What is the SMILES notation for N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline?
The canonical SMILES for N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline is CCN1C=CC(/C=C/c2ccc(N(CCCCSSCCCCN(Cc3ccccc3)c3ccc(/C=C/c4cc[n+](CC)cc4)cc3)Cc3ccccc3)cc2)=CC1.
What is the InChIKey of N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline?
The InChIKey is NREORJDHKSCMBU-LSDHQDQOSA-N. The full InChI is InChI=1S/C52H61N4S2/c1-3-53-37-31-47(32-38-53)21-19-45-23-27-51(28-24-45)55(43-49-15-7-5-8-16-49)35-11-13-41-57-58-42-14-12-36-56(44-50-17-9-6-10-18-50)52-29-25-46(26-30-52)20-22-48-33-39-54(4-2)40-34-48/h5-10,15-34,37-39H,3-4,11-14,35-36,40-44H2,1-2H3/q+1/b22-20+.
What are the key properties of N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline?
N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline has a molecular weight of 806.22 g/mol, XLogP of 12.61, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[4-[N-benzyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(E)-2-(1-ethyl-2H-pyridin-4-yl)ethenyl]aniline is sourced from PubChem (CID 90435748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).