[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate

C30H33F3N7O7P — CID 89158514

IUPAC[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate
SMILES[N-]=[N+]=NCCCCCCOC(=O)N(OC(=O)C(F)(F)F)C(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H33F3N7O7P/c31-30(32,33)27(41)45-40(29(42)44-20-10-2-1-9-19-37-39-36)26(21-22-15-17-23(18-16-22)38-28(34)35)48(43,46-24-11-5-3-6-12-24)47-25-13-7-4-8-14-25/h3-8,11-18,26H,1-2,9-10,19-21H2,(H4,34,35,38)
InChIKeyTTXYLKDUNRCSKW-UHFFFAOYSA-N
MW691.60 g/mol
LogP7.14
Rot. Bonds16

About [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate

[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate (PubChem CID 89158514) has the molecular formula C30H33F3N7O7P and a molecular weight of 691.60 g/mol. Its IUPAC name is [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate
PubChem CID89158514
Molecular FormulaC30H33F3N7O7P
Molecular Weight691.60 g/mol
Exact Mass691.21
IUPAC Name[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate
SMILES[N-]=[N+]=NCCCCCCOC(=O)N(OC(=O)C(F)(F)F)C(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H33F3N7O7P/c31-30(32,33)27(41)45-40(29(42)44-20-10-2-1-9-19-37-39-36)26(21-22-15-17-23(18-16-22)38-28(34)35)48(43,46-24-11-5-3-6-12-24)47-25-13-7-4-8-14-25/h3-8,11-18,26H,1-2,9-10,19-21H2,(H4,34,35,38)
InChIKeyTTXYLKDUNRCSKW-UHFFFAOYSA-N
XLogP7.14
TPSA204.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.60
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate (CID 89158514) is [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate is [N-]=[N+]=NCCCCCCOC(=O)N(OC(=O)C(F)(F)F)C(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is TTXYLKDUNRCSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N7O7P/c31-30(32,33)27(41)45-40(29(42)44-20-10-2-1-9-19-37-39-36)26(21-22-15-17-23(18-16-22)38-28(34)35)48(43,46-24-11-5-3-6-12-24)47-25-13-7-4-8-14-25/h3-8,11-18,26H,1-2,9-10,19-21H2,(H4,34,35,38).
What are the key properties of [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate?
[6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 691.60 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-azidohexoxycarbonyl-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89158514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).