5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C23H23N2O+ — CID 140906452

About 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 140906452) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• PubChem CID: 140906452
• Molecular Formula: C23H23N2O+
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.18
• IUPAC Name: 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• SMILES: Cc1ccc2c(n1)oc1c3c(ccc12)C[n+]1cc(CC(C)C)c(C)cc1-3
• InChI: InChI=1S/C23H23N2O/c1-13(2)9-17-12-25-11-16-6-8-18-19-7-5-15(4)24-23(19)26-22(18)21(16)20(25)10-14(17)3/h5-8,10,12-13H,9,11H2,1-4H3/q+1
• InChIKey: RGYMDLHFVJAYLI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The IUPAC name of 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 140906452) is 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

What is the SMILES notation for 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The canonical SMILES for 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is Cc1ccc2c(n1)oc1c3c(ccc12)C[n+]1cc(CC(C)C)c(C)cc1-3.

What is the InChIKey of 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The InChIKey is RGYMDLHFVJAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O/c1-13(2)9-17-12-25-11-16-6-8-18-19-7-5-15(4)24-23(19)26-22(18)21(16)20(25)10-14(17)3/h5-8,10,12-13H,9,11H2,1-4H3/q+1.

What are the key properties of 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 343.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dimethyl-6-(2-methylpropyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 140906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).