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

C34H42N4S2+2 — CID 163761981

IUPAC2-[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
SMILESCN(C)c1ccc(/C=C/C=C/C=C\C=N\CC[SH+]SCC[n+]2ccccc2/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H41N4S2/c1-36(2)32-19-14-30(15-20-32)12-8-6-5-7-10-24-35-25-28-39-40-29-27-38-26-11-9-13-34(38)23-18-31-16-21-33(22-17-31)37(3)4/h5-24,26H,25,27-29H2,1-4H3/q+1/p+1/b6-5+,10-7-,12-8+,35-24+
InChIKeyLYYMCQLHARJMFJ-FTYJBPRUSA-O
MW570.87 g/mol
LogP6.64
Rot. Bonds15

About 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

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 (PubChem CID 163761981) has the molecular formula C34H42N4S2+2 and a molecular weight of 570.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163761981
Molecular FormulaC34H42N4S2+2
Molecular Weight570.87 g/mol
Exact Mass570.28
IUPAC Name2-[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
SMILESCN(C)c1ccc(/C=C/C=C/C=C\C=N\CC[SH+]SCC[n+]2ccccc2/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H41N4S2/c1-36(2)32-19-14-30(15-20-32)12-8-6-5-7-10-24-35-25-28-39-40-29-27-38-26-11-9-13-34(38)23-18-31-16-21-33(22-17-31)37(3)4/h5-24,26H,25,27-29H2,1-4H3/q+1/p+1/b6-5+,10-7-,12-8+,35-24+
InChIKeyLYYMCQLHARJMFJ-FTYJBPRUSA-O
XLogP6.64
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 56.64
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
CID 143546824
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-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 177479244
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
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
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
4-[(E)-2-[1-[6-[6-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyldisulfanyl]hexyl]-2-methyl-2H-pyridin-6-yl]ethenyl]-N,N-dimethylaniline
CID 143547033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(/C=C/C=C/C=C\C=N\CC[SH+]SCC[n+]2ccccc2/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LYYMCQLHARJMFJ-FTYJBPRUSA-O. The full InChI is InChI=1S/C34H41N4S2/c1-36(2)32-19-14-30(15-20-32)12-8-6-5-7-10-24-35-25-28-39-40-29-27-38-26-11-9-13-34(38)23-18-31-16-21-33(22-17-31)37(3)4/h5-24,26H,25,27-29H2,1-4H3/q+1/p+1/b6-5+,10-7-,12-8+,35-24+.
What are the key properties of 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?
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 has a molecular weight of 570.87 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163761981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).