14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

C21H15N2OS+ — CID 164723119

About 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene

14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (PubChem CID 164723119) has the molecular formula C21H15N2OS+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

Molecular Properties

• Compound Name: 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
• PubChem CID: 164723119
• Molecular Formula: C21H15N2OS+
• Molecular Weight: 343.43 g/mol
• Exact Mass: 343.09
• IUPAC Name: 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene
• SMILES: [C-]#[N+]Cc1sc2cc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3
• InChI: InChI=1S/C21H15N2OS/c1-12-14-7-5-4-6-13(14)10-15-18(12)20-19-16(8-9-23(20)3)25-17(11-22-2)21(19)24-15/h4-10H,11H2,1,3H3/q+1
• InChIKey: ZJFKRQANXWMMRK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 17.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.43
LogP ≤ 5	5.38
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 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The IUPAC name of 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene (CID 164723119) is 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene.

What is the SMILES notation for 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The canonical SMILES for 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is [C-]#[N+]Cc1sc2cc[n+](C)c3c2c1Oc1cc2ccccc2c(C)c1-3.

What is the InChIKey of 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

The InChIKey is ZJFKRQANXWMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2OS/c1-12-14-7-5-4-6-13(14)10-15-18(12)20-19-16(8-9-23(20)3)25-17(11-22-2)21(19)24-15/h4-10H,11H2,1,3H3/q+1.

What are the key properties of 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene?

14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene has a molecular weight of 343.43 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(isocyanomethyl)-3,19-dimethyl-12-oxa-15-thia-19-azoniapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,13,16(20),17-nonaene is sourced from PubChem (CID 164723119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).