16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene

C26H21N2O+ — CID 176802398

About 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene

16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene (PubChem CID 176802398) has the molecular formula C26H21N2O+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene.

Molecular Properties

• Compound Name: 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene
• PubChem CID: 176802398
• Molecular Formula: C26H21N2O+
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.16
• IUPAC Name: 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene
• SMILES: Cc1ccccc1-n1c(C)[n+](C)c2cc3ccc4oc5ccccc5c4c3cc21
• InChI: InChI=1S/C26H21N2O/c1-16-8-4-6-10-21(16)28-17(2)27(3)22-14-18-12-13-25-26(20(18)15-23(22)28)19-9-5-7-11-24(19)29-25/h4-15H,1-3H3/q+1
• InChIKey: FIXHUKLAHAMNOZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	6.12
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 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene?

The IUPAC name of 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene (CID 176802398) is 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene.

What is the SMILES notation for 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene?

The canonical SMILES for 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene is Cc1ccccc1-n1c(C)[n+](C)c2cc3ccc4oc5ccccc5c4c3cc21.

What is the InChIKey of 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene?

The InChIKey is FIXHUKLAHAMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2O/c1-16-8-4-6-10-21(16)28-17(2)27(3)22-14-18-12-13-25-26(20(18)15-23(22)28)19-9-5-7-11-24(19)29-25/h4-15H,1-3H3/q+1.

What are the key properties of 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene?

16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene has a molecular weight of 377.47 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethyl-18-(2-methylphenyl)-9-oxa-18-aza-16-azoniapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19),16-nonaene is sourced from PubChem (CID 176802398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).