2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

C27H31N2+ — CID 157269895

About 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (PubChem CID 157269895) has the molecular formula C27H31N2+ and a molecular weight of 387.58 g/mol. Its IUPAC name is 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

Molecular Properties

• Compound Name: 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• PubChem CID: 157269895
• Molecular Formula: C27H31N2+
• Molecular Weight: 387.58 g/mol
• Exact Mass: 387.27
• IUPAC Name: 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2C2(CCCC2)c2nc(C)ccc2-3)c1
• InChI: InChI=1S/C27H31N2/c1-17(2)20-12-15-29(5)23(16-20)24-18(3)8-10-21-22-11-9-19(4)28-26(22)27(25(21)24)13-6-7-14-27/h8-12,15-17H,6-7,13-14H2,1-5H3/q+1/i1D3,17D
• InChIKey: CFLJXLIWPYTPNW-LCJPYDMBSA-N
• XLogP: 6.15
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The IUPAC name of 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (CID 157269895) is 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

What is the SMILES notation for 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The canonical SMILES for 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is [2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2c(C)ccc3c2C2(CCCC2)c2nc(C)ccc2-3)c1.

What is the InChIKey of 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The InChIKey is CFLJXLIWPYTPNW-LCJPYDMBSA-N. The full InChI is InChI=1S/C27H31N2/c1-17(2)20-12-15-29(5)23(16-20)24-18(3)8-10-21-22-11-9-19(4)28-26(22)27(25(21)24)13-6-7-14-27/h8-12,15-17H,6-7,13-14H2,1-5H3/q+1/i1D3,17D.

What are the key properties of 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] has a molecular weight of 387.58 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-dimethyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 157269895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).