N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline

C24H27N2S2+ — CID 149014389

IUPACN-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(CCSS)Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2S2/c1-2-25-17-7-6-10-23(25)14-11-21-12-15-24(16-13-21)26(18-19-28-27)20-22-8-4-3-5-9-22/h3-17H,2,18-20H2,1H3/p+1
InChIKeyQCGCWEWBWICAHN-UHFFFAOYSA-O
MW407.63 g/mol
LogP5.75
Rot. Bonds9

About N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline

N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 149014389) has the molecular formula C24H27N2S2+ and a molecular weight of 407.63 g/mol. Its IUPAC name is N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID149014389
Molecular FormulaC24H27N2S2+
Molecular Weight407.63 g/mol
Exact Mass407.16
IUPAC NameN-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(CCSS)Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2S2/c1-2-25-17-7-6-10-23(25)14-11-21-12-15-24(16-13-21)26(18-19-28-27)20-22-8-4-3-5-9-22/h3-17H,2,18-20H2,1H3/p+1
InChIKeyQCGCWEWBWICAHN-UHFFFAOYSA-O
XLogP5.75
TPSA7.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
[(3E)-4-[4-[benzyl-[2-(disulfanyl)ethyl]amino]phenyl]buta-1,3-dien-2-yl]-ethyl-prop-2-enylideneazanium
CID 143546689
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
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,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline (CID 149014389) is N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline is CC[n+]1ccccc1/C=C/c1ccc(N(CCSS)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is QCGCWEWBWICAHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2S2/c1-2-25-17-7-6-10-23(25)14-11-21-12-15-24(16-13-21)26(18-19-28-27)20-22-8-4-3-5-9-22/h3-17H,2,18-20H2,1H3/p+1.
What are the key properties of N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline?
N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 407.63 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(disulfanyl)ethyl]-4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 149014389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).