azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate

C53H99N4O14P — CID 163341983

About azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate

azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate (PubChem CID 163341983) has the molecular formula C53H99N4O14P and a molecular weight of 1047.36 g/mol. Its IUPAC name is azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate.

Molecular Properties

• Compound Name: azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate
• PubChem CID: 163341983
• Molecular Formula: C53H99N4O14P
• Molecular Weight: 1047.36 g/mol
• Exact Mass: 1046.69
• IUPAC Name: azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[NH4+]
• InChI: InChI=1S/C53H96N3O14P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(60)67-45-47(70-52(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-71(63,64)68-42-39-55-53(62)66-44-43-65-41-38-54-48(57)37-40-56-49(58)35-36-50(56)59;/h35-36,47H,3-34,37-46H2,1-2H3,(H,54,57)(H,55,62)(H,63,64);1H3
• InChIKey: HMLYGTOVHVFLDS-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 261.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.36
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate?

The IUPAC name of azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate (CID 163341983) is azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate.

What is the SMILES notation for azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate?

The canonical SMILES for azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[NH4+].

What is the InChIKey of azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate?

The InChIKey is HMLYGTOVHVFLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96N3O14P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(60)67-45-47(70-52(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-71(63,64)68-42-39-55-53(62)66-44-43-65-41-38-54-48(57)37-40-56-49(58)35-36-50(56)59;/h35-36,47H,3-34,37-46H2,1-2H3,(H,54,57)(H,55,62)(H,63,64);1H3.

What are the key properties of azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate?

azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate has a molecular weight of 1047.36 g/mol, XLogP of 11.02, 51 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate is sourced from PubChem (CID 163341983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).