3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium

C37H75NO7P+ — CID 152750030

About 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (PubChem CID 152750030) has the molecular formula C37H75NO7P+ and a molecular weight of 676.98 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• PubChem CID: 152750030
• Molecular Formula: C37H75NO7P+
• Molecular Weight: 676.98 g/mol
• Exact Mass: 676.53
• IUPAC Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• SMILES: CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@@H](O)COP(=O)(O)C(CC)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C37H74NO7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-44-33-35(39)34-45-46(42,43)36(6-2)38(3,4)31-30-37(40)41/h12-13,24-25,35-37,39-41H,5-11,14-23,26-34H2,1-4H3/p+1/b13-12-,25-24-/t35-,36?/m1/s1
• InChIKey: DJWDEERRTNRGCV-BIYPIJKCSA-O
• XLogP: 9.01
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.98
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (CID 152750030) is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

What is the SMILES notation for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The canonical SMILES for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium is CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@@H](O)COP(=O)(O)C(CC)[N+](C)(C)CCC(O)O.

What is the InChIKey of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The InChIKey is DJWDEERRTNRGCV-BIYPIJKCSA-O. The full InChI is InChI=1S/C37H74NO7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-44-33-35(39)34-45-46(42,43)36(6-2)38(3,4)31-30-37(40)41/h12-13,24-25,35-37,39-41H,5-11,14-23,26-34H2,1-4H3/p+1/b13-12-,25-24-/t35-,36?/m1/s1.

What are the key properties of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium has a molecular weight of 676.98 g/mol, XLogP of 9.01, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium is sourced from PubChem (CID 152750030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).