14-(cyclopentylmethyl)-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

C25H24NOS+ — CID 164722248

About 14-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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 164722248) has the molecular formula C25H24NOS+ and a molecular weight of 386.54 g/mol. Its IUPAC name is 14-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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: 164722248
• Molecular Formula: C25H24NOS+
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.16
• IUPAC Name: 14-(cyclopentylmethyl)-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(CC3CCCC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C25H24NOS/c1-15-19-8-10-28-22(19)14-21-23(15)25-24-18(7-9-26(25)2)12-17(13-20(24)27-21)11-16-5-3-4-6-16/h7-10,12-14,16H,3-6,11H2,1-2H3/q+1
• InChIKey: BWHGDFGBDRTSHV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	6.69
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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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 164722248) is 14-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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(CC3CCCC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 14-(cyclopentylmethyl)-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 BWHGDFGBDRTSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NOS/c1-15-19-8-10-28-22(19)14-21-23(15)25-24-18(7-9-26(25)2)12-17(13-20(24)27-21)11-16-5-3-4-6-16/h7-10,12-14,16H,3-6,11H2,1-2H3/q+1.

What are the key properties of 14-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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 386.54 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(cyclopentylmethyl)-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 164722248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).