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

C19H17N2O+ — CID 140791369

IUPAC3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ncc3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C19H17N2O/c1-12-8-9-16(21(3)11-12)18-13(2)20-10-15-14-6-4-5-7-17(14)22-19(15)18/h4-11H,1-3H3/q+1/i1D3
InChIKeyJSVNOAPNDDPOHC-FIBGUPNXSA-N
MW292.38 g/mol
LogP4.09
Rot. Bonds2

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

3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 140791369) has the molecular formula C19H17N2O+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
PubChem CID140791369
Molecular FormulaC19H17N2O+
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)ncc3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C19H17N2O/c1-12-8-9-16(21(3)11-12)18-13(2)20-10-15-14-6-4-5-7-17(14)22-19(15)18/h4-11H,1-3H3/q+1/i1D3
InChIKeyJSVNOAPNDDPOHC-FIBGUPNXSA-N
XLogP4.09
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.09
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

1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783
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)pyridin-1-ium
CID 140827754
7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661836
6-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-b]pyridine;6-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[3,2-c]pyridine;4-(5-ethyl-1-methylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[3,2-b]pyridine;8-(5-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;4-(5-ethyl-1-methylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[3,2-c]pyridine
CID 160789785
17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648824
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
trimethyl-[4-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]phenyl]silane
CID 171723727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 140791369) is 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is [2H]C([2H])([2H])c1ccc(-c2c(C)ncc3c2oc2ccccc23)[n+](C)c1.
What is the InChIKey of 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JSVNOAPNDDPOHC-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H17N2O/c1-12-8-9-16(21(3)11-12)18-13(2)20-10-15-14-6-4-5-7-17(14)22-19(15)18/h4-11H,1-3H3/q+1/i1D3.
What are the key properties of 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine?
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 292.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 140791369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).