7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

C26H29N2+ — CID 159276865

About 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (PubChem CID 159276865) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

Molecular Properties

• Compound Name: 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• PubChem CID: 159276865
• Molecular Formula: C26H29N2+
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.23
• IUPAC Name: 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• SMILES: CCc1cc[n+](C)c(-c2cc3c(cc2C)-c2ccc(C)nc2C32CCCC2)c1
• InChI: InChI=1S/C26H29N2/c1-5-19-10-13-28(4)24(15-19)21-16-23-22(14-17(21)2)20-9-8-18(3)27-25(20)26(23)11-6-7-12-26/h8-10,13-16H,5-7,11-12H2,1-4H3/q+1
• InChIKey: UZYYAIYUGOOMOL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.59
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 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The IUPAC name of 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (CID 159276865) is 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

What is the SMILES notation for 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The canonical SMILES for 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is CCc1cc[n+](C)c(-c2cc3c(cc2C)-c2ccc(C)nc2C32CCCC2)c1.

What is the InChIKey of 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The InChIKey is UZYYAIYUGOOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2/c1-5-19-10-13-28(4)24(15-19)21-16-23-22(14-17(21)2)20-9-8-18(3)27-25(20)26(23)11-6-7-12-26/h8-10,13-16H,5-7,11-12H2,1-4H3/q+1.

What are the key properties of 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] has a molecular weight of 369.53 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 159276865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).