1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate

C25H49N4O7P — CID 20686036

About 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate (PubChem CID 20686036) has the molecular formula C25H49N4O7P and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate.

Molecular Properties

• Compound Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate
• PubChem CID: 20686036
• Molecular Formula: C25H49N4O7P
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.33
• IUPAC Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate
• SMILES: C=CCOP(=O)(OCCN)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-]
• InChI: InChI=1S/C25H49N4O7P/c1-4-7-8-9-10-11-12-13-14-15-25(30)36-24(6-3)16-19-32-21-23(28-29-27)22-35-37(31,33-18-5-2)34-20-17-26/h5,23-24H,2,4,6-22,26H2,1,3H3
• InChIKey: MAAGJKMEVQVPAJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 155.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate?

The IUPAC name of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate (CID 20686036) is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate.

What is the SMILES notation for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate?

The canonical SMILES for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate is C=CCOP(=O)(OCCN)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].

What is the InChIKey of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate?

The InChIKey is MAAGJKMEVQVPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N4O7P/c1-4-7-8-9-10-11-12-13-14-15-25(30)36-24(6-3)16-19-32-21-23(28-29-27)22-35-37(31,33-18-5-2)34-20-17-26/h5,23-24H,2,4,6-22,26H2,1,3H3.

What are the key properties of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate?

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate has a molecular weight of 548.66 g/mol, XLogP of 6.62, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate is sourced from PubChem (CID 20686036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).