1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium

C32H34NO+ — CID 176822447

About 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium

1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium (PubChem CID 176822447) has the molecular formula C32H34NO+ and a molecular weight of 448.63 g/mol. Its IUPAC name is 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
• PubChem CID: 176822447
• Molecular Formula: C32H34NO+
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.26
• IUPAC Name: 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
• SMILES: Cc1ccc(-c2c(C)ccc3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)[n+](C)c1
• InChI: InChI=1S/C32H34NO/c1-19-8-13-26(33(7)18-19)28-20(2)9-11-22-24-16-21-10-12-25-29(23(21)17-27(24)34-30(22)28)32(5,6)15-14-31(25,3)4/h8-13,16-18H,14-15H2,1-7H3/q+1
• InChIKey: CUJZLLYXNSMNPI-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium (CID 176822447) is 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium.

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

The canonical SMILES for 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium is Cc1ccc(-c2c(C)ccc3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)[n+](C)c1.

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

The InChIKey is CUJZLLYXNSMNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34NO/c1-19-8-13-26(33(7)18-19)28-20(2)9-11-22-24-16-21-10-12-25-29(23(21)17-27(24)34-30(22)28)32(5,6)15-14-31(25,3)4/h8-13,16-18H,14-15H2,1-7H3/q+1.

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

1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium has a molecular weight of 448.63 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 176822447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).