1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium

C31H33N2O+ — CID 176822439

About 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium

1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium (PubChem CID 176822439) has the molecular formula C31H33N2O+ and a molecular weight of 449.62 g/mol. Its IUPAC name is 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
• PubChem CID: 176822439
• Molecular Formula: C31H33N2O+
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.26
• IUPAC Name: 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2c3ccc3ccc4c(c32)C(C)(C)CCC4(C)C)[n+](C)cn1
• InChI: InChI=1S/C31H33N2O/c1-18-8-11-21-22-12-9-20-10-13-23-27(31(5,6)15-14-30(23,3)4)26(20)29(22)34-28(21)25(18)24-16-19(2)32-17-33(24)7/h8-13,16-17H,14-15H2,1-7H3/q+1
• InChIKey: RXMKDRBFBGWJMU-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium?

The IUPAC name of 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium (CID 176822439) is 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium.

What is the SMILES notation for 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium?

The canonical SMILES for 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c3ccc3ccc4c(c32)C(C)(C)CCC4(C)C)[n+](C)cn1.

What is the InChIKey of 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium?

The InChIKey is RXMKDRBFBGWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O/c1-18-8-11-21-22-12-9-20-10-13-23-27(31(5,6)15-14-30(23,3)4)26(20)29(22)34-28(21)25(18)24-16-19(2)32-17-33(24)7/h8-13,16-17H,14-15H2,1-7H3/q+1.

What are the key properties of 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium?

1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium has a molecular weight of 449.62 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium is sourced from PubChem (CID 176822439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).