2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol
C35H75N5O17 — CID 171850616
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol
SMILESCNCCOCCOCCN(CC(=O)NC)CC(=O)NCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.CO
InChIInChI=1S/C34H71N5O16.CH4O/c1-35-5-11-50-15-17-53-14-8-39(25-31(46)36-2)26-32(47)37-6-12-51-16-19-54-21-22-55-20-18-52-13-7-38(23-29(44)33(48)27(42)3-9-40)24-30(45)34(49)28(43)4-10-41;1-2/h27-30,33-35,40-45,48-49H,3-26H2,1-2H3,(H,36,46)(H,37,47);2H,1H3
InChIKeyKXYBWKSMEKZCSS-UHFFFAOYSA-N
MW838.00 g/mol
LogP-6.69
Rot. Bonds40
About 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol
2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol (PubChem CID 171850616) has the molecular formula C35H75N5O17 and a molecular weight of 838.00 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol.
Molecular Properties
| Compound Name | 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol |
|---|---|
| PubChem CID | 171850616 |
| Molecular Formula | C35H75N5O17 |
| Molecular Weight | 838.00 g/mol |
| Exact Mass | 837.52 |
| IUPAC Name | 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol |
| SMILES | CNCCOCCOCCN(CC(=O)NC)CC(=O)NCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.CO |
| InChI | InChI=1S/C34H71N5O16.CH4O/c1-35-5-11-50-15-17-53-14-8-39(25-31(46)36-2)26-32(47)37-6-12-51-16-19-54-21-22-55-20-18-52-13-7-38(23-29(44)33(48)27(42)3-9-40)24-30(45)34(49)28(43)4-10-41;1-2/h27-30,33-35,40-45,48-49H,3-26H2,1-2H3,(H,36,46)(H,37,47);2H,1H3 |
| InChIKey | KXYBWKSMEKZCSS-UHFFFAOYSA-N |
| XLogP | -6.69 |
| TPSA | 314.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 838.00 |
| LogP ≤ 5 | -6.69 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol?
The IUPAC name of 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol (CID 171850616) is 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol.
What is the SMILES notation for 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol?
The canonical SMILES for 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol is CNCCOCCOCCN(CC(=O)NC)CC(=O)NCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.CO.
What is the InChIKey of 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol?
The InChIKey is KXYBWKSMEKZCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71N5O16.CH4O/c1-35-5-11-50-15-17-53-14-8-39(25-31(46)36-2)26-32(47)37-6-12-51-16-19-54-21-22-55-20-18-52-13-7-38(23-29(44)33(48)27(42)3-9-40)24-30(45)34(49)28(43)4-10-41;1-2/h27-30,33-35,40-45,48-49H,3-26H2,1-2H3,(H,36,46)(H,37,47);2H,1H3.
What are the key properties of 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol?
2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol has a molecular weight of 838.00 g/mol, XLogP of -6.69, 40 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol is sourced from PubChem (CID 171850616), 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 171850616 — 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.