4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline

C25H23N2O+ — CID 157080211

IUPAC4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc4c(C)cccc4cc23)cc1C
InChIInChI=1S/C25H23N2O/c1-14-9-10-19-20-12-18-8-6-7-15(2)23(18)26-25(20)28-24(19)22(14)21-11-16(3)17(4)13-27(21)5/h6-13H,1-5H3/q+1/i4D3
InChIKeySRMNCBHDYRJEPP-GKOSEXJESA-N
MW370.49 g/mol
LogP5.86
Rot. Bonds2

About 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline

4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline (PubChem CID 157080211) has the molecular formula C25H23N2O+ and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
PubChem CID157080211
Molecular FormulaC25H23N2O+
Molecular Weight370.49 g/mol
Exact Mass370.20
IUPAC Name4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc4c(C)cccc4cc23)cc1C
InChIInChI=1S/C25H23N2O/c1-14-9-10-19-20-12-18-8-6-7-15(2)23(18)26-25(20)28-24(19)22(14)21-11-16(3)17(4)13-27(21)5/h6-13H,1-5H3/q+1/i4D3
InChIKeySRMNCBHDYRJEPP-GKOSEXJESA-N
XLogP5.86
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline with MolForge

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Related Compounds

7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161120295
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline
CID 162213274
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157321770
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline (CID 157080211) is 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc4c(C)cccc4cc23)cc1C.
What is the InChIKey of 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline?
The InChIKey is SRMNCBHDYRJEPP-GKOSEXJESA-N. The full InChI is InChI=1S/C25H23N2O/c1-14-9-10-19-20-12-18-8-6-7-15(2)23(18)26-25(20)28-24(19)22(14)21-11-16(3)17(4)13-27(21)5/h6-13H,1-5H3/q+1/i4D3.
What are the key properties of 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline?
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline has a molecular weight of 370.49 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 157080211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).