4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

C46H61F2N6O2S2+ — CID 121322189

IUPAC4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/C2=CC(F)N(C)C=C2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1
InChIInChI=1S/C46H61F2N6O2S2/c1-49(41-21-17-37(18-22-41)13-15-39-25-31-51(3)43(47)35-39)27-9-29-53(5)45(55)11-7-33-57-58-34-8-12-46(56)54(6)30-10-28-50(2)42-23-19-38(20-24-42)14-16-40-26-32-52(4)44(48)36-40/h13-26,31-32,35-36,43H,7-12,27-30,33-34H2,1-6H3/q+1/b15-13+
InChIKeyIMPMIBDGJJZFBT-FYWRMAATSA-N
MW832.16 g/mol
LogP8.73
Rot. Bonds23

About 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (PubChem CID 121322189) has the molecular formula C46H61F2N6O2S2+ and a molecular weight of 832.16 g/mol. Its IUPAC name is 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
PubChem CID121322189
Molecular FormulaC46H61F2N6O2S2+
Molecular Weight832.16 g/mol
Exact Mass831.43
IUPAC Name4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/C2=CC(F)N(C)C=C2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1
InChIInChI=1S/C46H61F2N6O2S2/c1-49(41-21-17-37(18-22-41)13-15-39-25-31-51(3)43(47)35-39)27-9-29-53(5)45(55)11-7-33-57-58-34-8-12-46(56)54(6)30-10-28-50(2)42-23-19-38(20-24-42)14-16-40-26-32-52(4)44(48)36-40/h13-26,31-32,35-36,43H,7-12,27-30,33-34H2,1-6H3/q+1/b15-13+
InChIKeyIMPMIBDGJJZFBT-FYWRMAATSA-N
XLogP8.73
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.16
LogP ≤ 58.73
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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The IUPAC name of 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (CID 121322189) is 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.
What is the SMILES notation for 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The canonical SMILES for 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is CN(CCCN(C)c1ccc(/C=C/C2=CC(F)N(C)C=C2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1.
What is the InChIKey of 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The InChIKey is IMPMIBDGJJZFBT-FYWRMAATSA-N. The full InChI is InChI=1S/C46H61F2N6O2S2/c1-49(41-21-17-37(18-22-41)13-15-39-25-31-51(3)43(47)35-39)27-9-29-53(5)45(55)11-7-33-57-58-34-8-12-46(56)54(6)30-10-28-50(2)42-23-19-38(20-24-42)14-16-40-26-32-52(4)44(48)36-40/h13-26,31-32,35-36,43H,7-12,27-30,33-34H2,1-6H3/q+1/b15-13+.
What are the key properties of 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide has a molecular weight of 832.16 g/mol, XLogP of 8.73, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methyl-2H-pyridin-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is sourced from PubChem (CID 121322189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).