7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene

C24H22NOS+ — CID 166053382

About 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene

7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene (PubChem CID 166053382) has the molecular formula C24H22NOS+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene.

Molecular Properties

• Compound Name: 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
• PubChem CID: 166053382
• Molecular Formula: C24H22NOS+
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.14
• IUPAC Name: 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
• SMILES: Cc1ccc2cccc3c2c1-c1c(c2cc(C4CCCC4)sc2c[n+]1C)O3
• InChI: InChI=1S/C24H22NOS/c1-14-10-11-16-8-5-9-18-22(16)21(14)23-24(26-18)17-12-19(15-6-3-4-7-15)27-20(17)13-25(23)2/h5,8-13,15H,3-4,6-7H2,1-2H3/q+1
• InChIKey: JGSNIFSMENBVAI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	6.62
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 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene?

The IUPAC name of 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene (CID 166053382) is 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene.

What is the SMILES notation for 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene?

The canonical SMILES for 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene is Cc1ccc2cccc3c2c1-c1c(c2cc(C4CCCC4)sc2c[n+]1C)O3.

What is the InChIKey of 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene?

The InChIKey is JGSNIFSMENBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22NOS/c1-14-10-11-16-8-5-9-18-22(16)21(14)23-24(26-18)17-12-19(15-6-3-4-7-15)27-20(17)13-25(23)2/h5,8-13,15H,3-4,6-7H2,1-2H3/q+1.

What are the key properties of 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene?

7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene has a molecular weight of 372.51 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).