4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline

C36H46N4S2+2 — CID 140586710

IUPAC4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/C3=CC=CC[NH+]3CC)cc2)cc1
InChIInChI=1S/C36H45N4S2/c1-5-39-25-9-7-11-35(39)23-17-31-13-19-33(20-14-31)37(3)27-29-41-42-30-28-38(4)34-21-15-32(16-22-34)18-24-36-12-8-10-26-40(36)6-2/h7-25H,5-6,26-30H2,1-4H3/q+1/p+1/b24-18+
InChIKeyRQKOKSSDNLEUAQ-HKOYGPOVSA-O
MW598.93 g/mol
LogP6.49
Rot. Bonds15

About 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline

4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline (PubChem CID 140586710) has the molecular formula C36H46N4S2+2 and a molecular weight of 598.93 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
PubChem CID140586710
Molecular FormulaC36H46N4S2+2
Molecular Weight598.93 g/mol
Exact Mass598.32
IUPAC Name4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/C3=CC=CC[NH+]3CC)cc2)cc1
InChIInChI=1S/C36H45N4S2/c1-5-39-25-9-7-11-35(39)23-17-31-13-19-33(20-14-31)37(3)27-29-41-42-30-28-38(4)34-21-15-32(16-22-34)18-24-36-12-8-10-26-40(36)6-2/h7-25H,5-6,26-30H2,1-4H3/q+1/p+1/b24-18+
InChIKeyRQKOKSSDNLEUAQ-HKOYGPOVSA-O
XLogP6.49
TPSA14.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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
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
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-methyl-7-[(E)-2-[1-[2-[2-[6-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]-1,2-dihydropyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine
CID 140586803
N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 140586741
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
CID 149014389
4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol;2-[4-[(E)-2-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol;2-[2-[(E)-1-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 158761060
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324
N-methyl-4-[(E)-2-(1-methyl-2,3-dihydropyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 140586801
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline (CID 140586710) is 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline is CC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/C3=CC=CC[NH+]3CC)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
The InChIKey is RQKOKSSDNLEUAQ-HKOYGPOVSA-O. The full InChI is InChI=1S/C36H45N4S2/c1-5-39-25-9-7-11-35(39)23-17-31-13-19-33(20-14-31)37(3)27-29-41-42-30-28-38(4)34-21-15-32(16-22-34)18-24-36-12-8-10-26-40(36)6-2/h7-25H,5-6,26-30H2,1-4H3/q+1/p+1/b24-18+.
What are the key properties of 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline?
4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline has a molecular weight of 598.93 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline is sourced from PubChem (CID 140586710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).