3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C25H25N2O+ — CID 164722862

About 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164722862) has the molecular formula C25H25N2O+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 164722862
• Molecular Formula: C25H25N2O+
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.20
• IUPAC Name: 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(cc(CC(C)C)cc3nc[n+]1C)O2
• InChI: InChI=1S/C25H25N2O/c1-14(2)10-17-11-20-23-21(12-17)28-25-16(4)19-9-7-6-8-18(19)15(3)22(25)24(23)27(5)13-26-20/h6-9,11-14H,10H2,1-5H3/q+1
• InChIKey: IMEVRAHEZHQBNM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	5.80
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 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164722862) is 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc(CC(C)C)cc3nc[n+]1C)O2.

What is the InChIKey of 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is IMEVRAHEZHQBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O/c1-14(2)10-17-11-20-23-21(12-17)28-25-16(4)19-9-7-6-8-18(19)15(3)22(25)24(23)27(5)13-26-20/h6-9,11-14H,10H2,1-5H3/q+1.

What are the key properties of 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 369.49 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164722862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).