19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C29H26N3+ — CID 170685076

About 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685076) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685076
• Molecular Formula: C29H26N3+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.21
• IUPAC Name: 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]c1cccc2c3ccc(C)c4c3n(c3cc(CC(C)(C)C)cc5cc[n+](C)c4c53)c12
• InChI: InChI=1S/C29H26N3/c1-17-10-11-21-20-8-7-9-22(30-5)26(20)32-23-15-18(16-29(2,3)4)14-19-12-13-31(6)28(25(19)23)24(17)27(21)32/h7-15H,16H2,1-4,6H3/q+1
• InChIKey: YMAJSMJBMXCNRC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685076) is 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]c1cccc2c3ccc(C)c4c3n(c3cc(CC(C)(C)C)cc5cc[n+](C)c4c53)c12.

What is the InChIKey of 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is YMAJSMJBMXCNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N3/c1-17-10-11-21-20-8-7-9-22(30-5)26(20)32-23-15-18(16-29(2,3)4)14-19-12-13-31(6)28(25(19)23)24(17)27(21)32/h7-15H,16H2,1-4,6H3/q+1.

What are the key properties of 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 416.55 g/mol, XLogP of 7.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).