1,4-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 176822345

About 1,4-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

1,4-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 176822345) has the molecular formula C32H34NO+ and a molecular weight of 448.63 g/mol. Its IUPAC name is 1,4-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: 1,4-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: 176822345
• Molecular Formula: C32H34NO+
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.26
• IUPAC Name: 1,4-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: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1
• InChI: InChI=1S/C32H34NO/c1-19-12-15-33(7)26(16-19)28-20(2)8-10-22-24-17-21-9-11-25-29(23(21)18-27(24)34-30(22)28)32(5,6)14-13-31(25,3)4/h8-12,15-18H,13-14H2,1-7H3/q+1
• InChIKey: IIEKBFALUQGLEG-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 1,4-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 1,4-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 176822345) is 1,4-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 1,4-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 1,4-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 Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c5c(ccc4cc23)C(C)(C)CCC5(C)C)c1.

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

What are the key properties of 1,4-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?

1,4-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 1,4-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 176822345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).