9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline

C23H19N2O+ — CID 157100700

IUPAC9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
SMILESCc1cc[n+](C)c(-c2ccc3c(oc4c5ccccc5cnc34)c2C)c1
InChIInChI=1S/C23H19N2O/c1-14-10-11-25(3)20(12-14)17-8-9-19-21-23(26-22(19)15(17)2)18-7-5-4-6-16(18)13-24-21/h4-13H,1-3H3/q+1
InChIKeyQWTLRFAVZQJFSJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.24
Rot. Bonds1

About 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline

9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline (PubChem CID 157100700) has the molecular formula C23H19N2O+ and a molecular weight of 339.42 g/mol. Its IUPAC name is 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline.

Molecular Properties

Compound Name9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
PubChem CID157100700
Molecular FormulaC23H19N2O+
Molecular Weight339.42 g/mol
Exact Mass339.15
IUPAC Name9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
SMILESCc1cc[n+](C)c(-c2ccc3c(oc4c5ccccc5cnc34)c2C)c1
InChIInChI=1S/C23H19N2O/c1-14-10-11-25(3)20(12-14)17-8-9-19-21-23(26-22(19)15(17)2)18-7-5-4-6-16(18)13-24-21/h4-13H,1-3H3/q+1
InChIKeyQWTLRFAVZQJFSJ-UHFFFAOYSA-N
XLogP5.24
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.42
LogP ≤ 55.24
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

9,10-dimethyl-[1]benzofuro[3,2-c]phenanthridine
CID 167697505
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline
CID 160714391
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
14-methyl-15-(2-methylphenyl)-12-(trideuteriomethyl)-17-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 140871380
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
1-methyl-2-(7-methyl-1-benzofuran-6-yl)pyridin-1-ium
CID 148870416
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
5-(1,4-dimethylpyridin-1-ium-2-yl)-6,20,20-trimethyl-3-oxa-18-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 155648898

Frequently Asked Questions

What is the IUPAC name of 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline?
The IUPAC name of 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline (CID 157100700) is 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline.
What is the SMILES notation for 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline?
The canonical SMILES for 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline is Cc1cc[n+](C)c(-c2ccc3c(oc4c5ccccc5cnc34)c2C)c1.
What is the InChIKey of 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline?
The InChIKey is QWTLRFAVZQJFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-10-11-25(3)20(12-14)17-8-9-19-21-23(26-22(19)15(17)2)18-7-5-4-6-16(18)13-24-21/h4-13H,1-3H3/q+1.
What are the key properties of 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline?
9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline has a molecular weight of 339.42 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline is sourced from PubChem (CID 157100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).