13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene

C23H22N2O — CID 154479963

IUPAC13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene
SMILESCc1ccc(-c2c3c(cc[n+]2[O-])c2cccc4c2n3CCCCC4)cc1
InChIInChI=1S/C23H22N2O/c1-16-9-11-18(12-10-16)22-23-20(13-15-25(22)26)19-8-5-7-17-6-3-2-4-14-24(23)21(17)19/h5,7-13,15H,2-4,6,14H2,1H3
InChIKeyLTSFKDLJGKQETP-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.13
Rot. Bonds1

About 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene

13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene (PubChem CID 154479963) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene.

Molecular Properties

Compound Name13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene
PubChem CID154479963
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene
SMILESCc1ccc(-c2c3c(cc[n+]2[O-])c2cccc4c2n3CCCCC4)cc1
InChIInChI=1S/C23H22N2O/c1-16-9-11-18(12-10-16)22-23-20(13-15-25(22)26)19-8-5-7-17-6-3-2-4-14-24(23)21(17)19/h5,7-13,15H,2-4,6,14H2,1H3
InChIKeyLTSFKDLJGKQETP-UHFFFAOYSA-N
XLogP5.13
TPSA31.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene?
The IUPAC name of 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene (CID 154479963) is 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene.
What is the SMILES notation for 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene?
The canonical SMILES for 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene is Cc1ccc(-c2c3c(cc[n+]2[O-])c2cccc4c2n3CCCCC4)cc1.
What is the InChIKey of 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene?
The InChIKey is LTSFKDLJGKQETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-16-9-11-18(12-10-16)22-23-20(13-15-25(22)26)19-8-5-7-17-6-3-2-4-14-24(23)21(17)19/h5,7-13,15H,2-4,6,14H2,1H3.
What are the key properties of 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene?
13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene has a molecular weight of 342.44 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-14-oxido-11-aza-14-azoniatetracyclo[9.6.1.05,18.012,17]octadeca-1,3,5(18),12(17),13,15-hexaene is sourced from PubChem (CID 154479963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).