2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol

C48H54N5O2S2+ — CID 143546553

About 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol

2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol (PubChem CID 143546553) has the molecular formula C48H54N5O2S2+ and a molecular weight of 797.13 g/mol. Its IUPAC name is 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol
• PubChem CID: 143546553
• Molecular Formula: C48H54N5O2S2+
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.37
• IUPAC Name: 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol
• SMILES: O=NCC[n+]1ccccc1/C=C/c1ccc(N(CCSSCCN(Cc2ccccc2)c2ccc(/C=C/C=C/CC/C=N/CCO)cc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C48H54N5O2S2/c54-37-32-49-30-12-3-1-2-6-14-42-20-26-47(27-21-42)52(40-44-15-7-4-8-16-44)35-38-56-57-39-36-53(41-45-17-9-5-10-18-45)48-28-23-43(24-29-48)22-25-46-19-11-13-33-51(46)34-31-50-55/h1-2,4-11,13-30,33,54H,3,12,31-32,34-41H2/q+1/b2-1+,14-6+,49-30+
• InChIKey: SATIGRWEYYOWRQ-DFAUBFDYSA-N
• XLogP: 10.42
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol?

The IUPAC name of 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol (CID 143546553) is 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol.

What is the SMILES notation for 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol?

The canonical SMILES for 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol is O=NCC[n+]1ccccc1/C=C/c1ccc(N(CCSSCCN(Cc2ccccc2)c2ccc(/C=C/C=C/CC/C=N/CCO)cc2)Cc2ccccc2)cc1.

What is the InChIKey of 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol?

The InChIKey is SATIGRWEYYOWRQ-DFAUBFDYSA-N. The full InChI is InChI=1S/C48H54N5O2S2/c54-37-32-49-30-12-3-1-2-6-14-42-20-26-47(27-21-42)52(40-44-15-7-4-8-16-44)35-38-56-57-39-36-53(41-45-17-9-5-10-18-45)48-28-23-43(24-29-48)22-25-46-19-11-13-33-51(46)34-31-50-55/h1-2,4-11,13-30,33,54H,3,12,31-32,34-41H2/q+1/b2-1+,14-6+,49-30+.

What are the key properties of 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol?

2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol has a molecular weight of 797.13 g/mol, XLogP of 10.42, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,6E)-7-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-nitrosoethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]phenyl]hepta-4,6-dienylidene]amino]ethanol is sourced from PubChem (CID 143546553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).