4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline

C45H55N8S2+3 — CID 89191651

IUPAC4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline
SMILESCN1C=CC=C(/C=C/c2ccc(NCCC[n+]3ccn(CCSSCCn4cc[n+](CCCNc5ccc(/C=C/c6cc[n+](C)cc6)cc5)c4)c3)cc2)C=C1
InChIInChI=1S/C45H54N8S2/c1-48-24-3-6-40(19-27-48)7-8-41-11-15-44(16-12-41)46-22-4-25-50-30-32-52(38-50)34-36-54-55-37-35-53-33-31-51(39-53)26-5-23-47-45-17-13-42(14-18-45)9-10-43-20-28-49(2)29-21-43/h3,6-21,24,27-33,38-39,46H,4-5,22-23,25-26,34-37H2,1-2H3/q+2/p+1/b8-7+
InChIKeyICTQMQRIWRUFOV-BQYQJAHWSA-O
MW772.13 g/mol
LogP7.86
Rot. Bonds21

About 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline

4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline (PubChem CID 89191651) has the molecular formula C45H55N8S2+3 and a molecular weight of 772.13 g/mol. Its IUPAC name is 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline
PubChem CID89191651
Molecular FormulaC45H55N8S2+3
Molecular Weight772.13 g/mol
Exact Mass771.40
IUPAC Name4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline
SMILESCN1C=CC=C(/C=C/c2ccc(NCCC[n+]3ccn(CCSSCCn4cc[n+](CCCNc5ccc(/C=C/c6cc[n+](C)cc6)cc5)c4)c3)cc2)C=C1
InChIInChI=1S/C45H54N8S2/c1-48-24-3-6-40(19-27-48)7-8-41-11-15-44(16-12-41)46-22-4-25-50-30-32-52(38-50)34-36-54-55-37-35-53-33-31-51(39-53)26-5-23-47-45-17-13-42(14-18-45)9-10-43-20-28-49(2)29-21-43/h3,6-21,24,27-33,38-39,46H,4-5,22-23,25-26,34-37H2,1-2H3/q+2/p+1/b8-7+
InChIKeyICTQMQRIWRUFOV-BQYQJAHWSA-O
XLogP7.86
TPSA48.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.13
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]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

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
methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
CID 143546620
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
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
CID 158737191
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
2-[4-[2-[4-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropylamino]phenyl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123401851
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
1-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-4-[2-[2-[4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]piperazin-1-yl]ethyldisulfanyl]ethyl]piperazine
CID 88591541
1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium
CID 177463929
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
1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
CID 132509484

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline?
The IUPAC name of 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline (CID 89191651) is 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline.
What is the SMILES notation for 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline?
The canonical SMILES for 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline is CN1C=CC=C(/C=C/c2ccc(NCCC[n+]3ccn(CCSSCCn4cc[n+](CCCNc5ccc(/C=C/c6cc[n+](C)cc6)cc5)c4)c3)cc2)C=C1.
What is the InChIKey of 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline?
The InChIKey is ICTQMQRIWRUFOV-BQYQJAHWSA-O. The full InChI is InChI=1S/C45H54N8S2/c1-48-24-3-6-40(19-27-48)7-8-41-11-15-44(16-12-41)46-22-4-25-50-30-32-52(38-50)34-36-54-55-37-35-53-33-31-51(39-53)26-5-23-47-45-17-13-42(14-18-45)9-10-43-20-28-49(2)29-21-43/h3,6-21,24,27-33,38-39,46H,4-5,22-23,25-26,34-37H2,1-2H3/q+2/p+1/b8-7+.
What are the key properties of 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline?
4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline has a molecular weight of 772.13 g/mol, XLogP of 7.86, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-methylazepin-4-yl)ethenyl]-N-[3-[3-[2-[2-[3-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]aniline is sourced from PubChem (CID 89191651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).