7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

C24H21N2OS+ — CID 166053164

About 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene

7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (PubChem CID 166053164) has the molecular formula C24H21N2OS+ and a molecular weight of 385.51 g/mol. Its IUPAC name is 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.

Molecular Properties

• Compound Name: 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
• PubChem CID: 166053164
• Molecular Formula: C24H21N2OS+
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.14
• IUPAC Name: 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
• SMILES: [C-]#[N+]C(C)(C)Cc1cc2c[n+](C)c3c(c2s1)Oc1cccc2ccc(C)c-3c12
• InChI: InChI=1S/C24H21N2OS/c1-14-9-10-15-7-6-8-18-20(15)19(14)21-22(27-18)23-16(13-26(21)5)11-17(28-23)12-24(2,3)25-4/h6-11,13H,12H2,1-3,5H3/q+1
• InChIKey: GRKKRYLKEKQJBJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 17.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?

The IUPAC name of 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene (CID 166053164) is 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene.

What is the SMILES notation for 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?

The canonical SMILES for 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is [C-]#[N+]C(C)(C)Cc1cc2c[n+](C)c3c(c2s1)Oc1cccc2ccc(C)c-3c12.

What is the InChIKey of 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?

The InChIKey is GRKKRYLKEKQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2OS/c1-14-9-10-15-7-6-8-18-20(15)19(14)21-22(27-18)23-16(13-26(21)5)11-17(28-23)12-24(2,3)25-4/h6-11,13H,12H2,1-3,5H3/q+1.

What are the key properties of 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene?

7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene has a molecular weight of 385.51 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-isocyano-2-methylpropyl)-3,19-dimethyl-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).