7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene

C29H30N3O+ — CID 176822881

About 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene

7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene (PubChem CID 176822881) has the molecular formula C29H30N3O+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene.

Molecular Properties

• Compound Name: 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
• PubChem CID: 176822881
• Molecular Formula: C29H30N3O+
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.24
• IUPAC Name: 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
• SMILES: Cc1ccc2c(oc3nc4c5c(ccc4cc32)C(C)(C)CCC5(C)C)c1-c1nccc[n+]1C
• InChI: InChI=1S/C29H30N3O/c1-17-8-10-19-20-16-18-9-11-21-23(29(4,5)13-12-28(21,2)3)24(18)31-27(20)33-25(19)22(17)26-30-14-7-15-32(26)6/h7-11,14-16H,12-13H2,1-6H3/q+1
• InChIKey: UZKASPIWAHJNFM-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?

The IUPAC name of 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene (CID 176822881) is 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene.

What is the SMILES notation for 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?

The canonical SMILES for 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene is Cc1ccc2c(oc3nc4c5c(ccc4cc32)C(C)(C)CCC5(C)C)c1-c1nccc[n+]1C.

What is the InChIKey of 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?

The InChIKey is UZKASPIWAHJNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3O/c1-17-8-10-19-20-16-18-9-11-21-23(29(4,5)13-12-28(21,2)3)24(18)31-27(20)33-25(19)22(17)26-30-14-7-15-32(26)6/h7-11,14-16H,12-13H2,1-6H3/q+1.

What are the key properties of 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene?

7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene has a molecular weight of 436.58 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene is sourced from PubChem (CID 176822881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).