3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C53H72N4O14 — CID 155467981

About 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 155467981) has the molecular formula C53H72N4O14 and a molecular weight of 989.17 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• PubChem CID: 155467981
• Molecular Formula: C53H72N4O14
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.50
• IUPAC Name: 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• SMILES: C=C/C(=C\C=C(/C)O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
• InChI: InChI=1S/C53H72N4O14/c1-7-40(9-8-39(2)58)16-18-54-50(59)17-20-62-22-24-64-26-28-66-30-32-68-34-35-69-33-31-67-29-27-65-25-23-63-21-19-55-51(60)41-10-13-45-44(36-41)52(61)71-53(45)46-14-11-42(56(3)4)37-48(46)70-49-38-43(57(5)6)12-15-47(49)53/h7-15,36-38,58H,1,16-35H2,2-6H3,(H,54,59)(H,55,60)/b39-8+,40-9+
• InChIKey: REJBADGOUVMAMR-BNGHGAFNSA-N
• XLogP: 5.72
• TPSA: 194.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 155467981) is 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

What is the SMILES notation for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The canonical SMILES for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is C=C/C(=C\C=C(/C)O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.

What is the InChIKey of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The InChIKey is REJBADGOUVMAMR-BNGHGAFNSA-N. The full InChI is InChI=1S/C53H72N4O14/c1-7-40(9-8-39(2)58)16-18-54-50(59)17-20-62-22-24-64-26-28-66-30-32-68-34-35-69-33-31-67-29-27-65-25-23-63-21-19-55-51(60)41-10-13-45-44(36-41)52(61)71-53(45)46-14-11-42(56(3)4)37-48(46)70-49-38-43(57(5)6)12-15-47(49)53/h7-15,36-38,58H,1,16-35H2,2-6H3,(H,54,59)(H,55,60)/b39-8+,40-9+.

What are the key properties of 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 989.17 g/mol, XLogP of 5.72, 35 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 155467981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).