2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid

C29H30F3N4O8P — CID 90006451

About 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid

2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 90006451) has the molecular formula C29H30F3N4O8P and a molecular weight of 650.55 g/mol. Its IUPAC name is 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 90006451
• Molecular Formula: C29H30F3N4O8P
• Molecular Weight: 650.55 g/mol
• Exact Mass: 650.18
• IUPAC Name: 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: C#CCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N4O6P.C2HF3O2/c1-2-17-34-18-19-35-27(32)31-25(20-21-13-15-22(16-14-21)30-26(28)29)38(33,36-23-9-5-3-6-10-23)37-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h1,3-16,25H,17-20H2,(H,31,32)(H4,28,29,30);(H,6,7)
• InChIKey: ZDNVAAQBILETOQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 184.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid (CID 90006451) is 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid is C#CCOCCOC(=O)NC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is ZDNVAAQBILETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N4O6P.C2HF3O2/c1-2-17-34-18-19-35-27(32)31-25(20-21-13-15-22(16-14-21)30-26(28)29)38(33,36-23-9-5-3-6-10-23)37-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h1,3-16,25H,17-20H2,(H,31,32)(H4,28,29,30);(H,6,7).

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

2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 650.55 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).