1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine

C20H19N2O+ — CID 161248783

IUPAC1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)nc(C)c3oc4ccccc4c23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-12-9-10-16(22(4)11-12)18-13(2)21-14(3)20-19(18)15-7-5-6-8-17(15)23-20/h5-11H,1-4H3/q+1/i1D3
InChIKeyYASIPRWFFKFVLF-FIBGUPNXSA-N
MW306.40 g/mol
LogP4.40
Rot. Bonds2

About 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine

1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 161248783) has the molecular formula C20H19N2O+ and a molecular weight of 306.40 g/mol. Its IUPAC name is 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID161248783
Molecular FormulaC20H19N2O+
Molecular Weight306.40 g/mol
Exact Mass306.17
IUPAC Name1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)nc(C)c3oc4ccccc4c23)[n+](C)c1
InChIInChI=1S/C20H19N2O/c1-12-9-10-16(22(4)11-12)18-13(2)21-14(3)20-19(18)15-7-5-6-8-17(15)23-20/h5-11H,1-4H3/q+1/i1D3
InChIKeyYASIPRWFFKFVLF-FIBGUPNXSA-N
XLogP4.40
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 140791369
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
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
7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161347793
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 158849014
6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-9-oxa-5-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 176823822

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine (CID 161248783) is 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine is [2H]C([2H])([2H])c1ccc(-c2c(C)nc(C)c3oc4ccccc4c23)[n+](C)c1.
What is the InChIKey of 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is YASIPRWFFKFVLF-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H19N2O/c1-12-9-10-16(22(4)11-12)18-13(2)21-14(3)20-19(18)15-7-5-6-8-17(15)23-20/h5-11H,1-4H3/q+1/i1D3.
What are the key properties of 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine?
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 306.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 161248783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).