4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline

C21H18N3O+ — CID 140827931

IUPAC4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
SMILESCc1ccc2c(oc3nc4ccccc4cc32)c1-c1n(C)cc[n+]1C
InChIInChI=1S/C21H18N3O/c1-13-8-9-15-16-12-14-6-4-5-7-17(14)22-20(16)25-19(15)18(13)21-23(2)10-11-24(21)3/h4-12H,1-3H3/q+1
InChIKeyZRTGMZILNMUWSM-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.27
Rot. Bonds1

About 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline

4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline (PubChem CID 140827931) has the molecular formula C21H18N3O+ and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
PubChem CID140827931
Molecular FormulaC21H18N3O+
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
SMILESCc1ccc2c(oc3nc4ccccc4cc32)c1-c1n(C)cc[n+]1C
InChIInChI=1S/C21H18N3O/c1-13-8-9-15-16-12-14-6-4-5-7-17(14)22-20(16)25-19(15)18(13)21-23(2)10-11-24(21)3/h4-12H,1-3H3/q+1
InChIKeyZRTGMZILNMUWSM-UHFFFAOYSA-N
XLogP4.27
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 167697502
1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528
3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822430
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
CID 176787666
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
CID 140828080
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]quinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]isoquinoline;8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-g]isoquinoline;8-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-g]quinoline;3-methyl-4-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 161282244
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
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
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
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
5-methyl-6-(1-methylpyridin-1-ium-2-yl)-8-oxa-10-azatetracyclo[7.5.0.02,7.011,13]tetradeca-1(9),2(7),3,5,10,13-hexaene
CID 162283083

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline (CID 140827931) is 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline is Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1n(C)cc[n+]1C.
What is the InChIKey of 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline?
The InChIKey is ZRTGMZILNMUWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3O/c1-13-8-9-15-16-12-14-6-4-5-7-17(14)22-20(16)25-19(15)18(13)21-23(2)10-11-24(21)3/h4-12H,1-3H3/q+1.
What are the key properties of 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline?
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline has a molecular weight of 328.40 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 140827931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).