2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

C31H31N2+ — CID 123329541

About 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (PubChem CID 123329541) has the molecular formula C31H31N2+ and a molecular weight of 431.60 g/mol. Its IUPAC name is 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

Molecular Properties

• Compound Name: 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• PubChem CID: 123329541
• Molecular Formula: C31H31N2+
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.25
• IUPAC Name: 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• SMILES: Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1
• InChI: InChI=1S/C31H31N2/c1-20-7-10-23(11-8-20)24-13-16-33(4)29(18-24)26-19-27-25-12-9-22(3)32-30(25)31(14-5-6-15-31)28(27)17-21(26)2/h7-13,16-19H,5-6,14-15H2,1-4H3/q+1
• InChIKey: UAOAUHUZLCRTAM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	7.01
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 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The IUPAC name of 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (CID 123329541) is 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

What is the SMILES notation for 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The canonical SMILES for 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1.

What is the InChIKey of 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The InChIKey is UAOAUHUZLCRTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2/c1-20-7-10-23(11-8-20)24-13-16-33(4)29(18-24)26-19-27-25-12-9-22(3)32-30(25)31(14-5-6-15-31)28(27)17-21(26)2/h7-13,16-19H,5-6,14-15H2,1-4H3/q+1.

What are the key properties of 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] has a molecular weight of 431.60 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 123329541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).