5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

C26H24NO+ — CID 169032885

IUPAC5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C26H24NO/c1-16(2)18-13-14-22(27(4)15-18)24-17(3)19-9-5-6-10-20(19)25-21-11-7-8-12-23(21)28-26(24)25/h5-16H,1-4H3/q+1/i1D3,2D3,16D
InChIKeyJRUFMKKJVAYVTG-JXVLEPIESA-N
MW373.53 g/mol
LogP6.66
Rot. Bonds4

About 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (PubChem CID 169032885) has the molecular formula C26H24NO+ and a molecular weight of 373.53 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
PubChem CID169032885
Molecular FormulaC26H24NO+
Molecular Weight373.53 g/mol
Exact Mass373.23
IUPAC Name5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C26H24NO/c1-16(2)18-13-14-22(27(4)15-18)24-17(3)19-9-5-6-10-20(19)25-21-11-7-8-12-23(21)28-26(24)25/h5-16H,1-4H3/q+1/i1D3,2D3,16D
InChIKeyJRUFMKKJVAYVTG-JXVLEPIESA-N
XLogP6.66
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium
CID 160814625
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158446157
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783
8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159456618
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 140791369
2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158083109
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (CID 169032885) is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.
What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The canonical SMILES for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is [2H]C([2H])([2H])C([2H])(c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1)C([2H])([2H])[2H].
What is the InChIKey of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The InChIKey is JRUFMKKJVAYVTG-JXVLEPIESA-N. The full InChI is InChI=1S/C26H24NO/c1-16(2)18-13-14-22(27(4)15-18)24-17(3)19-9-5-6-10-20(19)25-21-11-7-8-12-23(21)28-26(24)25/h5-16H,1-4H3/q+1/i1D3,2D3,16D.
What are the key properties of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium has a molecular weight of 373.53 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is sourced from PubChem (CID 169032885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).