14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene

C24H21N2O2+ — CID 164722371

About 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene

14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene (PubChem CID 164722371) has the molecular formula C24H21N2O2+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene.

Molecular Properties

• Compound Name: 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
• PubChem CID: 164722371
• Molecular Formula: C24H21N2O2+
• Molecular Weight: 369.44 g/mol
• Exact Mass: 369.16
• IUPAC Name: 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
• SMILES: [C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccoc3c1C)O2
• InChI: InChI=1S/C24H21N2O2/c1-14-20-19(12-17-7-9-27-23(14)17)28-18-11-15(13-24(2,3)25-4)10-16-6-8-26(5)22(20)21(16)18/h6-12H,13H2,1-3,5H3/q+1
• InChIKey: VXSSBADYFHMZQU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 30.61 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.44
LogP ≤ 5	5.73
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-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The IUPAC name of 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene (CID 164722371) is 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene.

What is the SMILES notation for 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The canonical SMILES for 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene is [C-]#[N+]C(C)(C)Cc1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccoc3c1C)O2.

What is the InChIKey of 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The InChIKey is VXSSBADYFHMZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O2/c1-14-20-19(12-17-7-9-27-23(14)17)28-18-11-15(13-24(2,3)25-4)10-16-6-8-26(5)22(20)21(16)18/h6-12H,13H2,1-3,5H3/q+1.

What are the key properties of 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene has a molecular weight of 369.44 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-isocyano-2-methylpropyl)-3,19-dimethyl-5,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).