4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C34H44N4S2+2 — CID 140586731

IUPAC4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)C1=CC=C(/C=C/c2cc[n+](CCSSCC[N+]3=CC=C(/C=C/c4ccc(N(C)C)cc4)CC3)cc2)CC1
InChIInChI=1S/C34H44N4S2/c1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h5-11,13-15,17,19-21,23-24H,12,16,18,22,25-28H2,1-4H3/q+2
InChIKeyKDBIZEOYHHEYKU-UHFFFAOYSA-N
MW572.89 g/mol
LogP6.73
Rot. Bonds13

About 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 140586731) has the molecular formula C34H44N4S2+2 and a molecular weight of 572.89 g/mol. Its IUPAC name is 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID140586731
Molecular FormulaC34H44N4S2+2
Molecular Weight572.89 g/mol
Exact Mass572.30
IUPAC Name4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)C1=CC=C(/C=C/c2cc[n+](CCSSCC[N+]3=CC=C(/C=C/c4ccc(N(C)C)cc4)CC3)cc2)CC1
InChIInChI=1S/C34H44N4S2/c1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h5-11,13-15,17,19-21,23-24H,12,16,18,22,25-28H2,1-4H3/q+2
InChIKeyKDBIZEOYHHEYKU-UHFFFAOYSA-N
XLogP6.73
TPSA13.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 56.73
H-Bond Donors ≤ 50
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

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
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 89149820
4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 143546867
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-[2-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl-methylamino]ethyldisulfanyl]ethyl]-dimethylazanium
CID 89165181
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 140586731) is 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is CN(C)C1=CC=C(/C=C/c2cc[n+](CCSSCC[N+]3=CC=C(/C=C/c4ccc(N(C)C)cc4)CC3)cc2)CC1.
What is the InChIKey of 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is KDBIZEOYHHEYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4S2/c1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h5-11,13-15,17,19-21,23-24H,12,16,18,22,25-28H2,1-4H3/q+2.
What are the key properties of 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 572.89 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,3-dihydropyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 140586731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).