[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
C35H69N3O10 — CID 160947398
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
SMILESCC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C
InChIInChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3
InChIKeyQKHDJONMXARCFY-UHFFFAOYSA-N
MW691.95 g/mol
LogP3.01
Rot. Bonds31
About [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate (PubChem CID 160947398) has the molecular formula C35H69N3O10 and a molecular weight of 691.95 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate.
Molecular Properties
| Compound Name | [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate |
|---|---|
| PubChem CID | 160947398 |
| Molecular Formula | C35H69N3O10 |
| Molecular Weight | 691.95 g/mol |
| Exact Mass | 691.50 |
| IUPAC Name | [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate |
| SMILES | CC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C |
| InChI | InChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3 |
| InChIKey | QKHDJONMXARCFY-UHFFFAOYSA-N |
| XLogP | 3.01 |
| TPSA | 136.54 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 691.95 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The IUPAC name of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate (CID 160947398) is [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate is CC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C.
What is the InChIKey of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The InChIKey is QKHDJONMXARCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3.
What are the key properties of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate has a molecular weight of 691.95 g/mol, XLogP of 3.01, 31 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate is sourced from PubChem (CID 160947398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 160947398 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.