14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene

C24H22NOS+ — CID 164722883

About 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene

14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene (PubChem CID 164722883) has the molecular formula C24H22NOS+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene.

Molecular Properties

• Compound Name: 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
• PubChem CID: 164722883
• Molecular Formula: C24H22NOS+
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.14
• IUPAC Name: 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
• SMILES: Cc1c2c(cc3sccc13)Oc1cc(C3CCCC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C24H22NOS/c1-14-18-8-10-27-21(18)13-20-22(14)24-23-16(7-9-25(24)2)11-17(12-19(23)26-20)15-5-3-4-6-15/h7-13,15H,3-6H2,1-2H3/q+1
• InChIKey: KBWSNDHNZQMMID-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 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene?

The IUPAC name of 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene (CID 164722883) is 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene.

What is the SMILES notation for 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene?

The canonical SMILES for 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene is Cc1c2c(cc3sccc13)Oc1cc(C3CCCC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene?

The InChIKey is KBWSNDHNZQMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22NOS/c1-14-18-8-10-27-21(18)13-20-22(14)24-23-16(7-9-25(24)2)11-17(12-19(23)26-20)15-5-3-4-6-15/h7-13,15H,3-6H2,1-2H3/q+1.

What are the key properties of 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene?

14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-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 14-cyclopentyl-3,19-dimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).