5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

C29H26N3+ — CID 170685258

About 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170685258) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170685258
• Molecular Formula: C29H26N3+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.21
• IUPAC Name: 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: [C-]#[N+]C(C)(C)Cc1ccc2c(c1)c1cc[n+](C)c3c4c(C)c(C)cc5cccc(c54)n2c13
• InChI: InChI=1S/C29H26N3/c1-17-14-20-8-7-9-24-26(20)25(18(17)2)28-27-21(12-13-31(28)6)22-15-19(16-29(3,4)30-5)10-11-23(22)32(24)27/h7-15H,16H2,1-4,6H3/q+1
• InChIKey: SINKZBRONXJTAO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	6.67
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 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170685258) is 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is [C-]#[N+]C(C)(C)Cc1ccc2c(c1)c1cc[n+](C)c3c4c(C)c(C)cc5cccc(c54)n2c13.

What is the InChIKey of 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

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

What are the key properties of 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 416.55 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-isocyano-2-methylpropyl)-11,14,15-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170685258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).