15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C26H25N2S+ — CID 164723552

About 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164723552) has the molecular formula C26H25N2S+ and a molecular weight of 397.57 g/mol. Its IUPAC name is 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 164723552
• Molecular Formula: C26H25N2S+
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.17
• IUPAC Name: 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1c2c(cc3ccccc13)Sc1cc(CC3CCCC3)cc3nc[n+](C)c-2c13
• InChI: InChI=1S/C26H25N2S/c1-16-20-10-6-5-9-19(20)14-23-24(16)26-25-21(27-15-28(26)2)12-18(13-22(25)29-23)11-17-7-3-4-8-17/h5-6,9-10,12-15,17H,3-4,7-8,11H2,1-2H3/q+1
• InChIKey: VMIUDJRJIYPVKN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	6.39
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 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164723552) is 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1c2c(cc3ccccc13)Sc1cc(CC3CCCC3)cc3nc[n+](C)c-2c13.

What is the InChIKey of 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is VMIUDJRJIYPVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S/c1-16-20-10-6-5-9-19(20)14-23-24(16)26-25-21(27-15-28(26)2)12-18(13-22(25)29-23)11-17-7-3-4-8-17/h5-6,9-10,12-15,17H,3-4,7-8,11H2,1-2H3/q+1.

What are the key properties of 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 397.57 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(cyclopentylmethyl)-3,20-dimethyl-12-thia-18-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164723552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).