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

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 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).