5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C23H19N2O+ — CID 157269395

IUPAC5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCc1ccc2cc3c(nc2c1)oc1c[n+](C)c(-c2ccccc2C)cc13
InChIInChI=1S/C23H19N2O/c1-14-8-9-16-11-19-18-12-21(17-7-5-4-6-15(17)2)25(3)13-22(18)26-23(19)24-20(16)10-14/h4-13H,1-3H3/q+1
InChIKeyRLAKNSWPOSNRGG-UHFFFAOYSA-N
MW339.42 g/mol
LogP5.24
Rot. Bonds1

About 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 157269395) has the molecular formula C23H19N2O+ and a molecular weight of 339.42 g/mol. Its IUPAC name is 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID157269395
Molecular FormulaC23H19N2O+
Molecular Weight339.42 g/mol
Exact Mass339.15
IUPAC Name5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCc1ccc2cc3c(nc2c1)oc1c[n+](C)c(-c2ccccc2C)cc13
InChIInChI=1S/C23H19N2O/c1-14-8-9-16-11-19-18-12-21(17-7-5-4-6-15(17)2)25(3)13-22(18)26-23(19)24-20(16)10-14/h4-13H,1-3H3/q+1
InChIKeyRLAKNSWPOSNRGG-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'}

Analyze 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 157291479
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871232
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
11-methylphenanthro[9,10-b]quinoline
CID 14913507
7-methyl-6-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123573310
6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
1-methyl-6-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-1-ium
CID 159395086
7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
CID 159852514

Frequently Asked Questions

What is the IUPAC name of 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 157269395) is 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is Cc1ccc2cc3c(nc2c1)oc1c[n+](C)c(-c2ccccc2C)cc13.
What is the InChIKey of 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is RLAKNSWPOSNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-8-9-16-11-19-18-12-21(17-7-5-4-6-15(17)2)25(3)13-22(18)26-23(19)24-20(16)10-14/h4-13H,1-3H3/q+1.
What are the key properties of 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene 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 5,14-dimethyl-13-(2-methylphenyl)-17-oxa-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 157269395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).