5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene

C73H78B4N12O4+4 — CID 161043986

About 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene

5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (PubChem CID 161043986) has the molecular formula C73H78B4N12O4+4 and a molecular weight of 1230.75 g/mol. Its IUPAC name is 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.

Molecular Properties

• Compound Name: 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
• PubChem CID: 161043986
• Molecular Formula: C73H78B4N12O4+4
• Molecular Weight: 1230.75 g/mol
• Exact Mass: 1230.66
• IUPAC Name: 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
• SMILES: CC1=c2c(oc3nc(C)ccc23)=CN(C)B1c1cccc[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1cc(C)c(C)c[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1cc(C)cc[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1ccc(C)c[n+]1C
• InChI: InChI=1S/C19H21BN3O.3C18H19BN3O/c1-12-9-17(22(4)10-13(12)2)20-14(3)18-16(11-23(20)5)15-7-6-8-21-19(15)24-18;1-12-7-8-16(21(3)10-12)19-13(2)17-15(11-22(19)4)14-6-5-9-20-18(14)23-17;1-12-7-9-21(3)16(10-12)19-13(2)17-15(11-22(19)4)14-6-5-8-20-18(14)23-17;1-12-8-9-14-17-13(2)19(16-7-5-6-10-21(16)3)22(4)11-15(17)23-18(14)20-12/h6-11H,1-5H3;3*5-11H,1-4H3/q4*+1
• InChIKey: JKRZRWPOEPKZPE-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 132.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.75
LogP ≤ 5	1.32
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 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The IUPAC name of 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene (CID 161043986) is 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene.

What is the SMILES notation for 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The canonical SMILES for 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is CC1=c2c(oc3nc(C)ccc23)=CN(C)B1c1cccc[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1cc(C)c(C)c[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1cc(C)cc[n+]1C.CC1=c2oc3ncccc3c2=CN(C)B1c1ccc(C)c[n+]1C.

What is the InChIKey of 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

The InChIKey is JKRZRWPOEPKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN3O.3C18H19BN3O/c1-12-9-17(22(4)10-13(12)2)20-14(3)18-16(11-23(20)5)15-7-6-8-21-19(15)24-18;1-12-7-8-16(21(3)10-12)19-13(2)17-15(11-22(19)4)14-6-5-9-20-18(14)23-17;1-12-7-9-21(3)16(10-12)19-13(2)17-15(11-22(19)4)14-6-5-8-20-18(14)23-17;1-12-8-9-14-17-13(2)19(16-7-5-6-10-21(16)3)22(4)11-15(17)23-18(14)20-12/h6-11H,1-5H3;3*5-11H,1-4H3/q4*+1.

What are the key properties of 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene?

5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene has a molecular weight of 1230.75 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(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;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene is sourced from PubChem (CID 161043986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).