About CID 102464272
CID 102464272 (PubChem CID 102464272) has the molecular formula C21H36N3O4+
and a molecular weight of 394.54 g/mol.
Molecular Properties
| Compound Name | CID 102464272 |
|---|
| PubChem CID | 102464272 |
|---|
| Molecular Formula | C21H36N3O4+ |
|---|
| Molecular Weight | 394.54 g/mol |
|---|
| Exact Mass | 394.27 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CO[C@@H]1[C@@H](OC)[C@@H]2C[C@@]3(CCC[C@@H](C)O3)NC3=[N+]2[C@H]1C[C@@]1(CCC[C@@H](C)O1)N3 |
|---|
| InChI | InChI=1S/C21H35N3O4/c1-13-7-5-9-20(27-13)11-15-17(25-3)18(26-4)16-12-21(10-6-8-14(2)28-21)23-19(22-20)24(15)16/h13-18H,5-12H2,1-4H3,(H,22,23)/p+1/t13-,14-,15+,16+,17+,18+,20+,21+/m1/s1 |
|---|
| InChIKey | APQAVIQSYQICJW-XKZKVINKSA-O |
|---|
| XLogP | 1.69 |
|---|
| TPSA | 63.99 Ų |
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| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 28 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 394.54 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 102464272?
The IUPAC name of CID 102464272 (CID 102464272) is not available.
What is the SMILES notation for CID 102464272?
The canonical SMILES for CID 102464272 is CO[C@@H]1[C@@H](OC)[C@@H]2C[C@@]3(CCC[C@@H](C)O3)NC3=[N+]2[C@H]1C[C@@]1(CCC[C@@H](C)O1)N3.
What is the InChIKey of CID 102464272?
The InChIKey is APQAVIQSYQICJW-XKZKVINKSA-O. The full InChI is InChI=1S/C21H35N3O4/c1-13-7-5-9-20(27-13)11-15-17(25-3)18(26-4)16-12-21(10-6-8-14(2)28-21)23-19(22-20)24(15)16/h13-18H,5-12H2,1-4H3,(H,22,23)/p+1/t13-,14-,15+,16+,17+,18+,20+,21+/m1/s1.
What are the key properties of CID 102464272?
CID 102464272 has a molecular weight of 394.54 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102464272 is sourced from PubChem (CID 102464272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).