2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane

C52H108NO12P — CID 90847079

About 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane

2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane (PubChem CID 90847079) has the molecular formula C52H108NO12P and a molecular weight of 970.40 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
• PubChem CID: 90847079
• Molecular Formula: C52H108NO12P
• Molecular Weight: 970.40 g/mol
• Exact Mass: 969.76
• IUPAC Name: 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
• SMILES: CC.CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCOCC(CO)OP(=O)(O)OC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H102NO12P.C2H6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-59-46-49(61-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-62-50(53)51-36-39-57-40-41-58-42-43-60-45-48(44-52)63-64(54,55)56-3;1-2/h48-49,52H,4-47H2,1-3H3,(H,51,53)(H,54,55);1-2H3
• InChIKey: GDHBJIRNXONIMQ-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 160.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.40
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?

The IUPAC name of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane (CID 90847079) is 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane is CC.CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCOCC(CO)OP(=O)(O)OC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?

The InChIKey is GDHBJIRNXONIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102NO12P.C2H6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-59-46-49(61-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-62-50(53)51-36-39-57-40-41-58-42-43-60-45-48(44-52)63-64(54,55)56-3;1-2/h48-49,52H,4-47H2,1-3H3,(H,51,53)(H,54,55);1-2H3.

What are the key properties of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?

2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane has a molecular weight of 970.40 g/mol, XLogP of 13.84, 54 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane is sourced from PubChem (CID 90847079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).