4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

C46H60F2N6O2S2+2 — CID 90464163

IUPAC4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCC1N(C)c2ccc(cc2)/C=C\C2=CC(F)[N+]1(C)C=C2
InChIInChI=1S/C46H60F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-29-50(2)42(47)34-38)27-9-28-51(3)45(55)10-7-32-57-58-33-8-11-46(56)52(4)30-25-44-53(5)41-22-18-37(19-23-41)13-15-39-26-31-54(44,6)43(48)35-39/h12-24,26,29,31,34-35,43-44H,7-11,25,27-28,30,32-33H2,1-6H3/q+2/b15-13-
InChIKeyYPHCPHGSUHPECL-SQFISAMPSA-N
MW831.16 g/mol
LogP8.58
Rot. Bonds19

About 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide

4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (PubChem CID 90464163) has the molecular formula C46H60F2N6O2S2+2 and a molecular weight of 831.16 g/mol. Its IUPAC name is 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
PubChem CID90464163
Molecular FormulaC46H60F2N6O2S2+2
Molecular Weight831.16 g/mol
Exact Mass830.42
IUPAC Name4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide
SMILESCN(CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCC1N(C)c2ccc(cc2)/C=C\C2=CC(F)[N+]1(C)C=C2
InChIInChI=1S/C46H60F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-29-50(2)42(47)34-38)27-9-28-51(3)45(55)10-7-32-57-58-33-8-11-46(56)52(4)30-25-44-53(5)41-22-18-37(19-23-41)13-15-39-26-31-54(44,6)43(48)35-39/h12-24,26,29,31,34-35,43-44H,7-11,25,27-28,30,32-33H2,1-6H3/q+2/b15-13-
InChIKeyYPHCPHGSUHPECL-SQFISAMPSA-N
XLogP8.58
TPSA50.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 58.58
H-Bond Donors ≤ 50
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': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The IUPAC name of 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide (CID 90464163) is 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide.
What is the SMILES notation for 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The canonical SMILES for 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is CN(CCCN(C)c1ccc(/C=C/c2cc[n+](C)c(F)c2)cc1)C(=O)CCCSSCCCC(=O)N(C)CCC1N(C)c2ccc(cc2)/C=C\C2=CC(F)[N+]1(C)C=C2.
What is the InChIKey of 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
The InChIKey is YPHCPHGSUHPECL-SQFISAMPSA-N. The full InChI is InChI=1S/C46H60F2N6O2S2/c1-49(40-20-16-36(17-21-40)12-14-38-24-29-50(2)42(47)34-38)27-9-28-51(3)45(55)10-7-32-57-58-33-8-11-46(56)52(4)30-25-44-53(5)41-22-18-37(19-23-41)13-15-39-26-31-54(44,6)43(48)35-39/h12-24,26,29,31,34-35,43-44H,7-11,25,27-28,30,32-33H2,1-6H3/q+2/b15-13-.
What are the key properties of 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide?
4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide has a molecular weight of 831.16 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(8E)-13-fluoro-1,3-dimethyl-3-aza-1-azoniatricyclo[8.2.2.24,7]hexadeca-4,6,8,10(14),11,15-hexaen-2-yl]ethyl-methylamino]-4-oxobutyl]disulfanyl]-N-[3-[4-[(E)-2-(2-fluoro-1-methylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyl]-N-methylbutanamide is sourced from PubChem (CID 90464163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).