2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid

C32H39F3N7O10P — CID 89158536

About 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid

2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 89158536) has the molecular formula C32H39F3N7O10P and a molecular weight of 769.67 g/mol. Its IUPAC name is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 89158536
• Molecular Formula: C32H39F3N7O10P
• Molecular Weight: 769.67 g/mol
• Exact Mass: 769.24
• IUPAC Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C30H38N7O8P.C2HF3O2/c31-29(32)35-25-13-11-24(12-14-25)23-28(36-30(38)43-22-21-42-20-19-41-18-17-40-16-15-34-37-33)46(39,44-26-7-3-1-4-8-26)45-27-9-5-2-6-10-27;3-2(4,5)1(6)7/h1-14,28H,15-23H2,(H,36,38)(H4,31,32,35);(H,6,7)
• InChIKey: JVFRGPWFYRBKDA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 252.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid (CID 89158536) is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is JVFRGPWFYRBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N7O8P.C2HF3O2/c31-29(32)35-25-13-11-24(12-14-25)23-28(36-30(38)43-22-21-42-20-19-41-18-17-40-16-15-34-37-33)46(39,44-26-7-3-1-4-8-26)45-27-9-5-2-6-10-27;3-2(4,5)1(6)7/h1-14,28H,15-23H2,(H,36,38)(H4,31,32,35);(H,6,7).

What are the key properties of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid?

2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 769.67 g/mol, XLogP of 5.53, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).