2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate

C57H69N3O5 — CID 20760989

About 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate

2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate (PubChem CID 20760989) has the molecular formula C57H69N3O5 and a molecular weight of 876.19 g/mol. Its IUPAC name is 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate.

Molecular Properties

• Compound Name: 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
• PubChem CID: 20760989
• Molecular Formula: C57H69N3O5
• Molecular Weight: 876.19 g/mol
• Exact Mass: 875.52
• IUPAC Name: 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate
• SMILES: C=CN(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOC(=O)NCCCCCCCCCCCCCCCCCC)Cc3ccccc3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C57H69N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-58-56(62)63-40-39-60(44-46-30-23-20-24-31-46)48-35-37-52-54(42-48)64-53-41-47(59(4-2)43-45-28-21-19-22-29-45)34-36-51(53)57(52)50-33-26-25-32-49(50)55(61)65-57/h4,19-26,28-37,41-42H,2-3,5-18,27,38-40,43-44H2,1H3,(H,58,62)
• InChIKey: ASGXYBYHAGGGLY-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.19
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate?

The IUPAC name of 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate (CID 20760989) is 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate.

What is the SMILES notation for 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate?

The canonical SMILES for 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate is C=CN(Cc1ccccc1)c1ccc2c(c1)Oc1cc(N(CCOC(=O)NCCCCCCCCCCCCCCCCCC)Cc3ccccc3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate?

The InChIKey is ASGXYBYHAGGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-38-58-56(62)63-40-39-60(44-46-30-23-20-24-31-46)48-35-37-52-54(42-48)64-53-41-47(59(4-2)43-45-28-21-19-22-29-45)34-36-51(53)57(52)50-33-26-25-32-49(50)55(61)65-57/h4,19-26,28-37,41-42H,2-3,5-18,27,38-40,43-44H2,1H3,(H,58,62).

What are the key properties of 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate?

2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate has a molecular weight of 876.19 g/mol, XLogP of 14.40, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[6'-[benzyl(ethenyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl N-octadecylcarbamate is sourced from PubChem (CID 20760989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).