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

C52H61N4S2+ — CID 143546527

IUPACN-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
SMILESCC/N=C/C=C\C=C\C=C\c1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(/C=C/c3cccc[n+]3CC)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C52H61N4S2/c1-3-53-38-16-7-5-6-10-22-46-28-34-51(35-29-46)55(44-48-23-11-8-12-24-48)40-18-20-42-57-58-43-21-19-41-56(45-49-25-13-9-14-26-49)52-36-31-47(32-37-52)30-33-50-27-15-17-39-54(50)4-2/h5-17,22-39H,3-4,18-21,40-45H2,1-2H3/q+1/b6-5+,16-7-,22-10+,53-38+
InChIKeyYYFYQINFFQUUTN-GRMDZGFZSA-N
MW806.22 g/mol
LogP13.04
Rot. Bonds25

About 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

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 (PubChem CID 143546527) 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-2-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-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
PubChem CID143546527
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-2-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
SMILESCC/N=C/C=C\C=C\C=C\c1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(/C=C/c3cccc[n+]3CC)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C52H61N4S2/c1-3-53-38-16-7-5-6-10-22-46-28-34-51(35-29-46)55(44-48-23-11-8-12-24-48)40-18-20-42-57-58-43-21-19-41-56(45-49-25-13-9-14-26-49)52-36-31-47(32-37-52)30-33-50-27-15-17-39-54(50)4-2/h5-17,22-39H,3-4,18-21,40-45H2,1-2H3/q+1/b6-5+,16-7-,22-10+,53-38+
InChIKeyYYFYQINFFQUUTN-GRMDZGFZSA-N
XLogP13.04
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.22
LogP ≤ 513.04
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
CID 149014389
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol
CID 143546553
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethylsulfanyl-[2-[[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]amino]ethyl]sulfanium
CID 163761981
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
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
2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 140586791
N-ethyl-N-[2-[2-[N-ethyl-4-[(E)-2-(1-ethyl-3-methyl-3,4-dihydropyridin-1-ium-6-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline
CID 138638354
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/N=C/C=C\C=C\C=C\c1ccc(N(CCCCSSCCCCN(Cc2ccccc2)c2ccc(/C=C/c3cccc[n+]3CC)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is YYFYQINFFQUUTN-GRMDZGFZSA-N. The full InChI is InChI=1S/C52H61N4S2/c1-3-53-38-16-7-5-6-10-22-46-28-34-51(35-29-46)55(44-48-23-11-8-12-24-48)40-18-20-42-57-58-43-21-19-41-56(45-49-25-13-9-14-26-49)52-36-31-47(32-37-52)30-33-50-27-15-17-39-54(50)4-2/h5-17,22-39H,3-4,18-21,40-45H2,1-2H3/q+1/b6-5+,16-7-,22-10+,53-38+.
What are the key properties of 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?
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 has a molecular weight of 806.22 g/mol, XLogP of 13.04, 25 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-2-yl)ethenyl]anilino]butyldisulfanyl]butyl]-4-[(1E,3E,5Z)-7-ethyliminohepta-1,3,5-trienyl]aniline is sourced from PubChem (CID 143546527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).