15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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

C26H24N3S+ — CID 164722258

About 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 164722258) has the molecular formula C26H24N3S+ and a molecular weight of 410.57 g/mol. Its IUPAC name is 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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: 164722258
• Molecular Formula: C26H24N3S+
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.17
• IUPAC Name: 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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: [C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)cnc3c1)-c1c(c(C)c3ccccc3c1C)S2
• InChI: InChI=1S/C26H24N3S/c1-15-18-9-7-8-10-19(18)16(2)25-22(15)24-23-20(28-14-29(24)6)11-17(12-21(23)30-25)13-26(3,4)27-5/h7-12,14H,13H2,1-4,6H3/q+1
• InChIKey: OIWRBZJUKKVJAV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 21.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.57
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 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 164722258) is 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 [C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)cnc3c1)-c1c(c(C)c3ccccc3c1C)S2.

What is the InChIKey of 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 OIWRBZJUKKVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N3S/c1-15-18-9-7-8-10-19(18)16(2)25-22(15)24-23-20(28-14-29(24)6)11-17(12-21(23)30-25)13-26(3,4)27-5/h7-12,14H,13H2,1-4,6H3/q+1.

What are the key properties of 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 410.57 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 15-(2-isocyano-2-methylpropyl)-3,10,20-trimethyl-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 164722258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).