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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

C45H57F2N6O2S2+ — CID 88591559

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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/c2ccnc(F)c2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1
InChIInChI=1S/C45H57F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-26-48-42(46)34-38)27-8-29-52(4)44(54)10-6-32-56-57-33-7-11-45(55)53(5)30-9-28-50(2)41-22-18-37(19-23-41)13-15-39-25-31-51(3)43(47)35-39/h12-26,31,34-35H,6-11,27-30,32-33H2,1-5H3/q+1/b14-12+
InChIKeyWWFCZBGACLHIBT-WYMLVPIESA-N
MW816.12 g/mol
LogP8.74
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-4-pyridinyl)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (PubChem CID 88591559) has the molecular formula C45H57F2N6O2S2+ and a molecular weight of 816.12 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-4-pyridinyl)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
PubChem CID88591559
Molecular FormulaC45H57F2N6O2S2+
Molecular Weight816.12 g/mol
Exact Mass815.39
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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/c2ccnc(F)c2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1
InChIInChI=1S/C45H57F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-26-48-42(46)34-38)27-8-29-52(4)44(54)10-6-32-56-57-33-7-11-45(55)53(5)30-9-28-50(2)41-22-18-37(19-23-41)13-15-39-25-31-51(3)43(47)35-39/h12-26,31,34-35H,6-11,27-30,32-33H2,1-5H3/q+1/b14-12+
InChIKeyWWFCZBGACLHIBT-WYMLVPIESA-N
XLogP8.74
TPSA63.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.12
LogP ≤ 58.74
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': 'quaternary_nitrogen_1', '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-4-pyridinyl)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (CID 88591559) 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-4-pyridinyl)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-4-pyridinyl)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is CN(CCCN(C)c1ccc(/C=C/c2ccnc(F)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The InChIKey is WWFCZBGACLHIBT-WYMLVPIESA-N. The full InChI is InChI=1S/C45H57F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-26-48-42(46)34-38)27-8-29-52(4)44(54)10-6-32-56-57-33-7-11-45(55)53(5)30-9-28-50(2)41-22-18-37(19-23-41)13-15-39-25-31-51(3)43(47)35-39/h12-26,31,34-35H,6-11,27-30,32-33H2,1-5H3/q+1/b14-12+.
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-4-pyridinyl)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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide has a molecular weight of 816.12 g/mol, XLogP of 8.74, 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-4-pyridinyl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is sourced from PubChem (CID 88591559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).