10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C26H27N2O+ — CID 166054513

About 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 166054513) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 166054513
• Molecular Formula: C26H27N2O+
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.21
• IUPAC Name: 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cccc2nc[n+]1C)O3
• InChI: InChI=1S/C26H27N2O/c1-15-10-11-17-18(12-15)16(2)22-24-23-20(27-14-28(24)6)8-7-9-21(23)29-25(22)19(17)13-26(3,4)5/h7-12,14H,13H2,1-6H3/q+1
• InChIKey: ZXFNISXPLXHFEL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	6.19
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 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 166054513) is 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cccc2nc[n+]1C)O3.

What is the InChIKey of 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is ZXFNISXPLXHFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O/c1-15-10-11-17-18(12-15)16(2)22-24-23-20(27-14-28(24)6)8-7-9-21(23)29-25(22)19(17)13-26(3,4)5/h7-12,14H,13H2,1-6H3/q+1.

What are the key properties of 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 383.52 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,2-dimethylpropyl)-3,6,20-trimethyl-12-oxa-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 166054513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).