9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

C25H24NO2+ — CID 166054181

About 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (PubChem CID 166054181) has the molecular formula C25H24NO2+ and a molecular weight of 370.47 g/mol. Its IUPAC name is 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

Molecular Properties

• Compound Name: 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
• PubChem CID: 166054181
• Molecular Formula: C25H24NO2+
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.18
• IUPAC Name: 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
• SMILES: Cc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccoc2[n+]1C)O3
• InChI: InChI=1S/C25H24NO2/c1-15-10-11-17-8-5-9-20-22(17)21(15)23-24(28-20)19(14-16-6-3-4-7-16)18-12-13-27-25(18)26(23)2/h5,8-13,16H,3-4,6-7,14H2,1-2H3/q+1
• InChIKey: YTTVPBBYRGARIF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 26.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	6.22
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 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The IUPAC name of 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (CID 166054181) is 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

What is the SMILES notation for 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The canonical SMILES for 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is Cc1ccc2cccc3c2c1-c1c(c(CC2CCCC2)c2ccoc2[n+]1C)O3.

What is the InChIKey of 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The InChIKey is YTTVPBBYRGARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO2/c1-15-10-11-17-8-5-9-20-22(17)21(15)23-24(28-20)19(14-16-6-3-4-7-16)18-12-13-27-25(18)26(23)2/h5,8-13,16H,3-4,6-7,14H2,1-2H3/q+1.

What are the key properties of 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene has a molecular weight of 370.47 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclopentylmethyl)-3,19-dimethyl-5,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166054181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).