2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol

C48H54N4O2S2+2 — CID 140586791

About 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol

2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 140586791) has the molecular formula C48H54N4O2S2+2 and a molecular weight of 783.12 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol
• PubChem CID: 140586791
• Molecular Formula: C48H54N4O2S2+2
• Molecular Weight: 783.12 g/mol
• Exact Mass: 782.37
• IUPAC Name: 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol
• SMILES: OCC[n+]1ccccc1/C=C/C1=CC=C(N(CCSSCCN(Cc2ccccc2)c2ccc(/C=C/c3cccc[n+]3CCO)cc2)Cc2ccccc2)CC1
• InChI: InChI=1S/C48H54N4O2S2/c53-35-31-49-29-9-7-15-45(49)23-17-41-19-25-47(26-20-41)51(39-43-11-3-1-4-12-43)33-37-55-56-38-34-52(40-44-13-5-2-6-14-44)48-27-21-42(22-28-48)18-24-46-16-8-10-30-50(46)32-36-54/h1-21,23-27,29-30,53-54H,22,28,31-40H2/q+2
• InChIKey: KJGZKBXUWGWBBL-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 54.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.12
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol?

The IUPAC name of 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol (CID 140586791) is 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol.

What is the SMILES notation for 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol?

The canonical SMILES for 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol is OCC[n+]1ccccc1/C=C/C1=CC=C(N(CCSSCCN(Cc2ccccc2)c2ccc(/C=C/c3cccc[n+]3CCO)cc2)Cc2ccccc2)CC1.

What is the InChIKey of 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol?

The InChIKey is KJGZKBXUWGWBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O2S2/c53-35-31-49-29-9-7-15-45(49)23-17-41-19-25-47(26-20-41)51(39-43-11-3-1-4-12-43)33-37-55-56-38-34-52(40-44-13-5-2-6-14-44)48-27-21-42(22-28-48)18-24-46-16-8-10-30-50(46)32-36-54/h1-21,23-27,29-30,53-54H,22,28,31-40H2/q+2.

What are the key properties of 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol?

2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 783.12 g/mol, XLogP of 8.62, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 140586791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).