4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

C36H45N4O2S2+ — CID 123261757

IUPAC4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESC=CC(C=Cc1ccc(N(C)C)cc1OC)=C/C=N/CCSSCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2OC)cc1
InChIInChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/b11-9?,29-17?,37-20+
InChIKeyZEOVIZHVMVPZLV-WFYSVVJQSA-N
MW629.92 g/mol
LogP7.57
Rot. Bonds17

About 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (PubChem CID 123261757) has the molecular formula C36H45N4O2S2+ and a molecular weight of 629.92 g/mol. Its IUPAC name is 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
PubChem CID123261757
Molecular FormulaC36H45N4O2S2+
Molecular Weight629.92 g/mol
Exact Mass629.30
IUPAC Name4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESC=CC(C=Cc1ccc(N(C)C)cc1OC)=C/C=N/CCSSCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2OC)cc1
InChIInChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/b11-9?,29-17?,37-20+
InChIKeyZEOVIZHVMVPZLV-WFYSVVJQSA-N
XLogP7.57
TPSA41.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline with MolForge

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Related Compounds

[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
CID 143547064
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
N'-[4-[(1E,3E)-5-[2-[2-[4-[(E)-2-[4-[butyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]-3-ethenylpenta-1,3-dienyl]phenyl]-N'-methylpropane-1,3-diamine
CID 138638445
N-methyl-N-[(E)-[1-[2-[2-[[(2E)-3-[(E)-[methyl(phenyl)hydrazinylidene]methyl]penta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 143373711
4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 143547067
2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate
CID 58121437
2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89191657
N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 6489904
4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1-[4-[4-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]butyl]pyridin-1-ium
CID 89327952
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107539
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
CID 46239243

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (CID 123261757) is 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is C=CC(C=Cc1ccc(N(C)C)cc1OC)=C/C=N/CCSSCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2OC)cc1.
What is the InChIKey of 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The InChIKey is ZEOVIZHVMVPZLV-WFYSVVJQSA-N. The full InChI is InChI=1S/C36H45N4O2S2/c1-8-29(9-11-31-13-15-33(38(2)3)27-35(31)41-6)17-20-37-21-25-43-44-26-24-40-22-18-30(19-23-40)10-12-32-14-16-34(39(4)5)28-36(32)42-7/h8-20,22-23,27-28H,1,21,24-26H2,2-7H3/q+1/b11-9?,29-17?,37-20+.
What are the key properties of 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline has a molecular weight of 629.92 g/mol, XLogP of 7.57, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 123261757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).