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

C30H59N4O7P — CID 20747045

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

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate (PubChem CID 20747045) has the molecular formula C30H59N4O7P and a molecular weight of 618.80 g/mol. Its IUPAC name is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate.

Molecular Properties

• Compound Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
• PubChem CID: 20747045
• Molecular Formula: C30H59N4O7P
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.41
• IUPAC Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
• SMILES: C=CCOP(=O)(OCCN)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-]
• InChI: InChI=1S/C30H59N4O7P/c1-4-7-9-11-12-13-14-16-18-20-30(35)41-29(19-17-15-10-8-5-2)21-24-37-26-28(33-34-32)27-40-42(36,38-23-6-3)39-25-22-31/h6,28-29H,3-5,7-27,31H2,1-2H3
• InChIKey: QXKOEERNYQHUNJ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 155.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	8.57
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]decan-3-yl dodecanoate?

The IUPAC name of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate (CID 20747045) is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate.

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

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

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

The InChIKey is QXKOEERNYQHUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N4O7P/c1-4-7-9-11-12-13-14-16-18-20-30(35)41-29(19-17-15-10-8-5-2)21-24-37-26-28(33-34-32)27-40-42(36,38-23-6-3)39-25-22-31/h6,28-29H,3-5,7-27,31H2,1-2H3.

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

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate has a molecular weight of 618.80 g/mol, XLogP of 8.57, 32 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]decan-3-yl dodecanoate is sourced from PubChem (CID 20747045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).