5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene

C25H19N2O+ — CID 166570511

IUPAC5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene
SMILESCc1ccccc1-c1n2c(c[n+]1C)oc1ccc3c4ccccc4ccc3c12
InChIInChI=1S/C25H19N2O/c1-16-7-3-5-9-18(16)25-26(2)15-23-27(25)24-21-12-11-17-8-4-6-10-19(17)20(21)13-14-22(24)28-23/h3-15H,1-2H3/q+1
InChIKeyGXDHAJKUNBJRPL-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.79
Rot. Bonds1

About 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene

5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene (PubChem CID 166570511) has the molecular formula C25H19N2O+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene.

Molecular Properties

Compound Name5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene
PubChem CID166570511
Molecular FormulaC25H19N2O+
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene
SMILESCc1ccccc1-c1n2c(c[n+]1C)oc1ccc3c4ccccc4ccc3c12
InChIInChI=1S/C25H19N2O/c1-16-7-3-5-9-18(16)25-26(2)15-23-27(25)24-21-12-11-17-8-4-6-10-19(17)20(21)13-14-22(24)28-23/h3-15H,1-2H3/q+1
InChIKeyGXDHAJKUNBJRPL-UHFFFAOYSA-N
XLogP5.79
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene?
The IUPAC name of 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene (CID 166570511) is 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene.
What is the SMILES notation for 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene?
The canonical SMILES for 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene is Cc1ccccc1-c1n2c(c[n+]1C)oc1ccc3c4ccccc4ccc3c12.
What is the InChIKey of 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene?
The InChIKey is GXDHAJKUNBJRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2O/c1-16-7-3-5-9-18(16)25-26(2)15-23-27(25)24-21-12-11-17-8-4-6-10-19(17)20(21)13-14-22(24)28-23/h3-15H,1-2H3/q+1.
What are the key properties of 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene?
5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene has a molecular weight of 363.44 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylphenyl)-8-oxa-3-aza-5-azoniapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),4,6,10,13,15,17,19-nonaene is sourced from PubChem (CID 166570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).