9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene

C26H26N3O+ — CID 166053642

About 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene

9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene (PubChem CID 166053642) has the molecular formula C26H26N3O+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene.

Molecular Properties

• Compound Name: 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
• PubChem CID: 166053642
• Molecular Formula: C26H26N3O+
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.21
• IUPAC Name: 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene
• SMILES: [C-]#[N+]C(C)(C)Cc1c2oc3cccc4cc(C)c(C)c(c43)c2n(C)c2cc[n+](C)c12
• InChI: InChI=1S/C26H26N3O/c1-15-13-17-9-8-10-20-22(17)21(16(15)2)24-25(30-20)18(14-26(3,4)27-5)23-19(29(24)7)11-12-28(23)6/h8-13H,14H2,1-4,6-7H3/q+1
• InChIKey: MLYPKFRWVTXPLP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 26.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?

The IUPAC name of 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene (CID 166053642) is 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene.

What is the SMILES notation for 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?

The canonical SMILES for 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene is [C-]#[N+]C(C)(C)Cc1c2oc3cccc4cc(C)c(C)c(c43)c2n(C)c2cc[n+](C)c12.

What is the InChIKey of 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?

The InChIKey is MLYPKFRWVTXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3O/c1-15-13-17-9-8-10-20-22(17)21(16(15)2)24-25(30-20)18(14-26(3,4)27-5)23-19(29(24)7)11-12-28(23)6/h8-13H,14H2,1-4,6-7H3/q+1.

What are the key properties of 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene?

9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene has a molecular weight of 396.51 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-isocyano-2-methylpropyl)-3,7,18,19-tetramethyl-11-oxa-3-aza-7-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).