2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium

C47H63ClF2N5O11+ — CID 171589313

About 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium

2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium (PubChem CID 171589313) has the molecular formula C47H63ClF2N5O11+ and a molecular weight of 947.49 g/mol. Its IUPAC name is 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium.

Molecular Properties

• Compound Name: 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium
• PubChem CID: 171589313
• Molecular Formula: C47H63ClF2N5O11+
• Molecular Weight: 947.49 g/mol
• Exact Mass: 946.42
• IUPAC Name: 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium
• SMILES: CCCCCCCOCCOCCNC(=O)OCCOC(F)(F)/C=C(\Cl)[N+](C)(O)CCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
• InChI: InChI=1S/C47H62ClF2N5O11/c1-7-8-9-10-11-21-60-25-26-62-23-19-52-45(58)63-27-28-64-46(49,50)32-42(48)55(6,59)20-24-61-22-18-51-43(56)33-12-15-36-39(29-33)47(66-44(36)57)37-16-13-34(53(2)3)30-40(37)65-41-31-35(54(4)5)14-17-38(41)47/h12-17,29-32,59H,7-11,18-28H2,1-6H3,(H-,51,52,56,58)/p+1/b42-32+
• InChIKey: PTLUXAZXGADGGU-ULIXHMOOSA-O
• XLogP: 7.39
• TPSA: 166.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.49
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium?

The IUPAC name of 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium (CID 171589313) is 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium.

What is the SMILES notation for 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium?

The canonical SMILES for 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium is CCCCCCCOCCOCCNC(=O)OCCOC(F)(F)/C=C(\Cl)[N+](C)(O)CCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.

What is the InChIKey of 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium?

The InChIKey is PTLUXAZXGADGGU-ULIXHMOOSA-O. The full InChI is InChI=1S/C47H62ClF2N5O11/c1-7-8-9-10-11-21-60-25-26-62-23-19-52-45(58)63-27-28-64-46(49,50)32-42(48)55(6,59)20-24-61-22-18-51-43(56)33-12-15-36-39(29-33)47(66-44(36)57)37-16-13-34(53(2)3)30-40(37)65-41-31-35(54(4)5)14-17-38(41)47/h12-17,29-32,59H,7-11,18-28H2,1-6H3,(H-,51,52,56,58)/p+1/b42-32+.

What are the key properties of 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium?

2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium has a molecular weight of 947.49 g/mol, XLogP of 7.39, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium is sourced from PubChem (CID 171589313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).