3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
C72H76B4N12O4+4 — CID 158921325
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
SMILESCB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)c(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)cc[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1ccc(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cccc[n+]1C
InChIInChI=1S/C19H21BN3O.2C18H19BN3O.C17H17BN3O/c1-12-9-17(22(5)11-13(12)2)23-14(3)18-15-7-6-8-21-19(15)24-16(18)10-20(23)4;1-12-7-8-16(21(4)11-12)22-13(2)17-14-6-5-9-20-18(14)23-15(17)10-19(22)3;1-12-7-9-21(4)16(10-12)22-13(2)17-14-6-5-8-20-18(14)23-15(17)11-19(22)3;1-12-16-13-7-6-9-19-17(13)22-14(16)11-18(2)21(12)15-8-4-5-10-20(15)3/h6-11H,1-5H3;2*5-11H,1-4H3;4-11H,1-3H3/q4*+1
InChIKeyFEBSZSROYIFNDB-UHFFFAOYSA-N
MW1216.73 g/mol
LogP6.20
Rot. Bonds4
About 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (PubChem CID 158921325) has the molecular formula C72H76B4N12O4+4 and a molecular weight of 1216.73 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.
Molecular Properties
| Compound Name | 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene |
|---|---|
| PubChem CID | 158921325 |
| Molecular Formula | C72H76B4N12O4+4 |
| Molecular Weight | 1216.73 g/mol |
| Exact Mass | 1216.65 |
| IUPAC Name | 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene |
| SMILES | CB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)c(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)cc[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1ccc(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cccc[n+]1C |
| InChI | InChI=1S/C19H21BN3O.2C18H19BN3O.C17H17BN3O/c1-12-9-17(22(5)11-13(12)2)23-14(3)18-15-7-6-8-21-19(15)24-16(18)10-20(23)4;1-12-7-8-16(21(4)11-12)22-13(2)17-14-6-5-9-20-18(14)23-15(17)10-19(22)3;1-12-7-9-21(4)16(10-12)22-13(2)17-14-6-5-8-20-18(14)23-15(17)11-19(22)3;1-12-16-13-7-6-9-19-17(13)22-14(16)11-18(2)21(12)15-8-4-5-10-20(15)3/h6-11H,1-5H3;2*5-11H,1-4H3;4-11H,1-3H3/q4*+1 |
| InChIKey | FEBSZSROYIFNDB-UHFFFAOYSA-N |
| XLogP | 6.20 |
| TPSA | 132.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1216.73 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?
The IUPAC name of 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (CID 158921325) is 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.
What is the SMILES notation for 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?
The canonical SMILES for 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is CB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)c(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cc(C)cc[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1ccc(C)c[n+]1C.CB1C=c2oc3ncccc3c2=C(C)N1c1cccc[n+]1C.
What is the InChIKey of 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?
The InChIKey is FEBSZSROYIFNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN3O.2C18H19BN3O.C17H17BN3O/c1-12-9-17(22(5)11-13(12)2)23-14(3)18-15-7-6-8-21-19(15)24-16(18)10-20(23)4;1-12-7-8-16(21(4)11-12)22-13(2)17-14-6-5-9-20-18(14)23-15(17)10-19(22)3;1-12-7-9-21(4)16(10-12)22-13(2)17-14-6-5-8-20-18(14)23-15(17)11-19(22)3;1-12-16-13-7-6-9-19-17(13)22-14(16)11-18(2)21(12)15-8-4-5-10-20(15)3/h6-11H,1-5H3;2*5-11H,1-4H3;4-11H,1-3H3/q4*+1.
What are the key properties of 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?
3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene has a molecular weight of 1216.73 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4-(1,5-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5-dimethyl-4-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is sourced from PubChem (CID 158921325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158921325 — identifiers, structure, computed properties (public domain)
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