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

C39H52N5S2+ — CID 138638445

IUPACN'-[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
SMILESC=CC(/C=C/c1ccc(N(C)CCCN)cc1)=C\C=N\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)CCCC)cc2)cc1
InChIInChI=1S/C39H52N5S2/c1-5-7-27-42(3)38-17-15-36(16-18-38)11-12-37-22-29-44(30-23-37)31-33-46-45-32-26-41-25-21-34(6-2)9-10-35-13-19-39(20-14-35)43(4)28-8-24-40/h6,9-23,25,29-30H,2,5,7-8,24,26-28,31-33,40H2,1,3-4H3/q+1/b10-9+,34-21+,41-25+
InChIKeyXXOLOPCNMUPUGR-OBGCLQTRSA-N
MW655.01 g/mol
LogP8.44
Rot. Bonds21

About 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

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 (PubChem CID 138638445) has the molecular formula C39H52N5S2+ and a molecular weight of 655.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID138638445
Molecular FormulaC39H52N5S2+
Molecular Weight655.01 g/mol
Exact Mass654.37
IUPAC NameN'-[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
SMILESC=CC(/C=C/c1ccc(N(C)CCCN)cc1)=C\C=N\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)CCCC)cc2)cc1
InChIInChI=1S/C39H52N5S2/c1-5-7-27-42(3)38-17-15-36(16-18-38)11-12-37-22-29-44(30-23-37)31-33-46-45-32-26-41-25-21-34(6-2)9-10-35-13-19-39(20-14-35)43(4)28-8-24-40/h6,9-23,25,29-30H,2,5,7-8,24,26-28,31-33,40H2,1,3-4H3/q+1/b10-9+,34-21+,41-25+
InChIKeyXXOLOPCNMUPUGR-OBGCLQTRSA-N
XLogP8.44
TPSA48.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
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
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-[[(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-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-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
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
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
ethyl-[(1E,3Z)-3-[(E)-2-[4-[2-[2-[4-[(E)-2-(1-ethyl-2-fluoropyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1-fluorohexa-1,3,5-trienyl]azanium
CID 143546683
N-methyl-4-[[4-[methyl-[3-[N-methyl-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]anilino]propyl]amino]-4-oxobutyl]disulfanyl]-N-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]butanamide
CID 90435800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(/C=C/c1ccc(N(C)CCCN)cc1)=C\C=N\CCSSCC[n+]1ccc(/C=C/c2ccc(N(C)CCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XXOLOPCNMUPUGR-OBGCLQTRSA-N. The full InChI is InChI=1S/C39H52N5S2/c1-5-7-27-42(3)38-17-15-36(16-18-38)11-12-37-22-29-44(30-23-37)31-33-46-45-32-26-41-25-21-34(6-2)9-10-35-13-19-39(20-14-35)43(4)28-8-24-40/h6,9-23,25,29-30H,2,5,7-8,24,26-28,31-33,40H2,1,3-4H3/q+1/b10-9+,34-21+,41-25+.
What are the key properties of 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?
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 has a molecular weight of 655.01 g/mol, XLogP of 8.44, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138638445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).