2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium

C27H20NO+ — CID 170517352

About 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium

2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium (PubChem CID 170517352) has the molecular formula C27H20NO+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
• PubChem CID: 170517352
• Molecular Formula: C27H20NO+
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.15
• IUPAC Name: 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
• SMILES: Cc1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-[n+]1ccccc1C
• InChI: InChI=1S/C27H20NO/c1-17-10-13-22-24-16-23-20(12-11-19-8-3-4-9-21(19)23)15-25(24)29-27(22)26(17)28-14-6-5-7-18(28)2/h3-16H,1-2H3/q+1
• InChIKey: UQSBMHDSLPZYOT-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?

The IUPAC name of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium (CID 170517352) is 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium.

What is the SMILES notation for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?

The canonical SMILES for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium is Cc1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-[n+]1ccccc1C.

What is the InChIKey of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?

The InChIKey is UQSBMHDSLPZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO/c1-17-10-13-22-24-16-23-20(12-11-19-8-3-4-9-21(19)23)15-25(24)29-27(22)26(17)28-14-6-5-7-18(28)2/h3-16H,1-2H3/q+1.

What are the key properties of 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium?

2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium has a molecular weight of 374.46 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 170517352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).