5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

C54H72N6S2+4 — CID 89457598

IUPAC5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc2cc(/C=C/c3cc[n+](CCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1
InChIInChI=1S/C54H72N6S2/c1-55(2)53-23-21-49-41-47(17-19-51(49)43-53)15-13-45-25-31-57(32-26-45)29-10-9-11-35-59(5,6)37-39-61-62-40-38-60(7,8)36-12-30-58-33-27-46(28-34-58)14-16-48-18-20-52-44-54(56(3)4)24-22-50(52)42-48/h13-28,31-34,41-44H,9-12,29-30,35-40H2,1-8H3/q+4
InChIKeyHBGCFSUZOSMYLR-UHFFFAOYSA-N
MW869.35 g/mol
LogP10.84
Rot. Bonds23

About 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (PubChem CID 89457598) has the molecular formula C54H72N6S2+4 and a molecular weight of 869.35 g/mol. Its IUPAC name is 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
PubChem CID89457598
Molecular FormulaC54H72N6S2+4
Molecular Weight869.35 g/mol
Exact Mass868.52
IUPAC Name5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc2cc(/C=C/c3cc[n+](CCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1
InChIInChI=1S/C54H72N6S2/c1-55(2)53-23-21-49-41-47(17-19-51(49)43-53)15-13-45-25-31-57(32-26-45)29-10-9-11-35-59(5,6)37-39-61-62-40-38-60(7,8)36-12-30-58-33-27-46(28-34-58)14-16-48-18-20-52-44-54(56(3)4)24-22-50(52)42-48/h13-28,31-34,41-44H,9-12,29-30,35-40H2,1-8H3/q+4
InChIKeyHBGCFSUZOSMYLR-UHFFFAOYSA-N
XLogP10.84
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.35
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium with MolForge

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Related Compounds

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
3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide
CID 6508716
trimethyl-[3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]azanium
CID 170313171
2-[4-[2-[6-(diethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyl-trimethylazanium
CID 2733606
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
trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
CID 6446702
4-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]aniline;7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine
CID 158087113
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[6-[3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 75984235
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The IUPAC name of 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (CID 89457598) is 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.
What is the SMILES notation for 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The canonical SMILES for 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is CN(C)c1ccc2cc(/C=C/c3cc[n+](CCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1.
What is the InChIKey of 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
The InChIKey is HBGCFSUZOSMYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N6S2/c1-55(2)53-23-21-49-41-47(17-19-51(49)43-53)15-13-45-25-31-57(32-26-45)29-10-9-11-35-59(5,6)37-39-61-62-40-38-60(7,8)36-12-30-58-33-27-46(28-34-58)14-16-48-18-20-52-44-54(56(3)4)24-22-50(52)42-48/h13-28,31-34,41-44H,9-12,29-30,35-40H2,1-8H3/q+4.
What are the key properties of 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?
5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium has a molecular weight of 869.35 g/mol, XLogP of 10.84, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]pentyl-[2-[2-[3-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is sourced from PubChem (CID 89457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).