14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

C22H20N3OS+ — CID 164722409

About 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene

14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (PubChem CID 164722409) has the molecular formula C22H20N3OS+ and a molecular weight of 374.49 g/mol. Its IUPAC name is 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.

Molecular Properties

• Compound Name: 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
• PubChem CID: 164722409
• Molecular Formula: C22H20N3OS+
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.13
• IUPAC Name: 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene
• SMILES: Cc1c2c(cc3ncccc13)Oc1c(C3CCCC3)sc3nc[n+](C)c-2c13
• InChI: InChI=1S/C22H20N3OS/c1-12-14-8-5-9-23-15(14)10-16-17(12)19-18-20(26-16)21(13-6-3-4-7-13)27-22(18)24-11-25(19)2/h5,8-11,13H,3-4,6-7H2,1-2H3/q+1
• InChIKey: NYZIJGVDTVLRAY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 38.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?

The IUPAC name of 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene (CID 164722409) is 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene.

What is the SMILES notation for 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?

The canonical SMILES for 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is Cc1c2c(cc3ncccc13)Oc1c(C3CCCC3)sc3nc[n+](C)c-2c13.

What is the InChIKey of 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?

The InChIKey is NYZIJGVDTVLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3OS/c1-12-14-8-5-9-23-15(14)10-16-17(12)19-18-20(26-16)21(13-6-3-4-7-13)27-22(18)24-11-25(19)2/h5,8-11,13H,3-4,6-7H2,1-2H3/q+1.

What are the key properties of 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene?

14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene has a molecular weight of 374.49 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cyclopentyl-3,19-dimethyl-12-oxa-15-thia-8,17-diaza-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,13,16(20),17-nonaene is sourced from PubChem (CID 164722409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).