[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium

C46H64F2N6O2S2+2 — CID 149282720

IUPAC[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium
SMILESC[NH2+]C=CC(C=Cc1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(C=Cc3cc[n+](C)c(F)c3)cc2)cc1)=CCF
InChIInChI=1S/C46H63F2N6O2S2/c1-49-29-26-40(25-28-47)14-13-38-17-21-42(22-18-38)50(2)30-9-32-53(5)45(55)11-7-35-57-58-36-8-12-46(56)54(6)33-10-31-51(3)43-23-19-39(20-24-43)15-16-41-27-34-52(4)44(48)37-41/h13-27,29,34,37,49H,7-12,28,30-33,35-36H2,1-6H3/q+1/p+1
InChIKeyWOQOLYZSLFJELE-UHFFFAOYSA-O
MW835.19 g/mol
LogP7.65
Rot. Bonds26

About [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium

[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium (PubChem CID 149282720) has the molecular formula C46H64F2N6O2S2+2 and a molecular weight of 835.19 g/mol. Its IUPAC name is [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium.

Molecular Properties

Compound Name[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium
PubChem CID149282720
Molecular FormulaC46H64F2N6O2S2+2
Molecular Weight835.19 g/mol
Exact Mass834.45
IUPAC Name[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium
SMILESC[NH2+]C=CC(C=Cc1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(C=Cc3cc[n+](C)c(F)c3)cc2)cc1)=CCF
InChIInChI=1S/C46H63F2N6O2S2/c1-49-29-26-40(25-28-47)14-13-38-17-21-42(22-18-38)50(2)30-9-32-53(5)45(55)11-7-35-57-58-36-8-12-46(56)54(6)33-10-31-51(3)43-23-19-39(20-24-43)15-16-41-27-34-52(4)44(48)37-41/h13-27,29,34,37,49H,7-12,28,30-33,35-36H2,1-6H3/q+1/p+1
InChIKeyWOQOLYZSLFJELE-UHFFFAOYSA-O
XLogP7.65
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.19
LogP ≤ 57.65
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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium?
The IUPAC name of [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium (CID 149282720) is [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium.
What is the SMILES notation for [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium?
The canonical SMILES for [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium is C[NH2+]C=CC(C=Cc1ccc(N(C)CCCN(C)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c2ccc(C=Cc3cc[n+](C)c(F)c3)cc2)cc1)=CCF.
What is the InChIKey of [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium?
The InChIKey is WOQOLYZSLFJELE-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H63F2N6O2S2/c1-49-29-26-40(25-28-47)14-13-38-17-21-42(22-18-38)50(2)30-9-32-53(5)45(55)11-7-35-57-58-36-8-12-46(56)54(6)33-10-31-51(3)43-23-19-39(20-24-43)15-16-41-27-34-52(4)44(48)37-41/h13-27,29,34,37,49H,7-12,28,30-33,35-36H2,1-6H3/q+1/p+1.
What are the key properties of [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium?
[5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium has a molecular weight of 835.19 g/mol, XLogP of 7.65, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[2-[4-[3-[4-[[4-[3-[4-[2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]butanoyl-methylamino]propyl-methylamino]phenyl]ethenyl]penta-1,3-dienyl]-methylazanium is sourced from PubChem (CID 149282720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).