14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

C24H25N2OS+ — CID 164722293

About 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (PubChem CID 164722293) has the molecular formula C24H25N2OS+ and a molecular weight of 389.54 g/mol. Its IUPAC name is 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

Molecular Properties

• Compound Name: 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
• PubChem CID: 164722293
• Molecular Formula: C24H25N2OS+
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.17
• IUPAC Name: 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(c(CC(C)(C)C)sc3nc[n+]1C)O2
• InChI: InChI=1S/C24H25N2OS/c1-13-15-9-7-8-10-16(15)14(2)21-18(13)20-19-22(27-21)17(11-24(3,4)5)28-23(19)25-12-26(20)6/h7-10,12H,11H2,1-6H3/q+1
• InChIKey: ISQBVAJZMIFNMB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 26.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The IUPAC name of 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (CID 164722293) is 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

What is the SMILES notation for 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The canonical SMILES for 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is Cc1c2c(c(C)c3ccccc13)-c1c3c(c(CC(C)(C)C)sc3nc[n+]1C)O2.

What is the InChIKey of 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The InChIKey is ISQBVAJZMIFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2OS/c1-13-15-9-7-8-10-16(15)14(2)21-18(13)20-19-22(27-21)17(11-24(3,4)5)28-23(19)25-12-26(20)6/h7-10,12H,11H2,1-6H3/q+1.

What are the key properties of 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene has a molecular weight of 389.54 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,2-dimethylpropyl)-3,10,19-trimethyl-12-oxa-15-thia-17-aza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is sourced from PubChem (CID 164722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).