[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)

C51H96N2O7 — CID 167690388

About [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)

[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol) (PubChem CID 167690388) has the molecular formula C51H96N2O7 and a molecular weight of 849.34 g/mol. Its IUPAC name is [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol).

Molecular Properties

• Compound Name: [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
• PubChem CID: 167690388
• Molecular Formula: C51H96N2O7
• Molecular Weight: 849.34 g/mol
• Exact Mass: 848.72
• IUPAC Name: [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO.CCCCC/C=C\C/C=C\CCCCCCCCO.CN(C)CCC(=O)OC[C@@H]1CC[C@H](OC(=O)CCN(C)C)O1
• InChI: InChI=1S/2C18H34O.C15H28N2O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-16(2)9-7-13(18)20-11-12-5-6-15(21-12)22-14(19)8-10-17(3)4/h2*6-7,9-10,19H,2-5,8,11-18H2,1H3;12,15H,5-11H2,1-4H3/b2*7-6-,10-9-;/t;;12-,15-/m..0/s1
• InChIKey: WVPVADXWXYUIOJ-DNOAVKLSSA-N
• XLogP: 12.07
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.34
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)?

The IUPAC name of [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol) (CID 167690388) is [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol).

What is the SMILES notation for [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)?

The canonical SMILES for [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol) is CCCCC/C=C\C/C=C\CCCCCCCCO.CCCCC/C=C\C/C=C\CCCCCCCCO.CN(C)CCC(=O)OC[C@@H]1CC[C@H](OC(=O)CCN(C)C)O1.

What is the InChIKey of [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)?

The InChIKey is WVPVADXWXYUIOJ-DNOAVKLSSA-N. The full InChI is InChI=1S/2C18H34O.C15H28N2O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-16(2)9-7-13(18)20-11-12-5-6-15(21-12)22-14(19)8-10-17(3)4/h2*6-7,9-10,19H,2-5,8,11-18H2,1H3;12,15H,5-11H2,1-4H3/b2*7-6-,10-9-;/t;;12-,15-/m..0/s1.

What are the key properties of [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)?

[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol) has a molecular weight of 849.34 g/mol, XLogP of 12.07, 37 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol) is sourced from PubChem (CID 167690388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).