19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

C27H23N4+ — CID 170684279

About 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170684279) has the molecular formula C27H23N4+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170684279
• Molecular Formula: C27H23N4+
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.19
• IUPAC Name: 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: [C-]#[N+]C(C)(C)Cc1cc2nc[n+](C)c3c4c(C)ccc5c6ccccc6n(c(c1)c23)c54
• InChI: InChI=1S/C27H23N4/c1-16-10-11-19-18-8-6-7-9-21(18)31-22-13-17(14-27(2,3)28-4)12-20-24(22)26(23(16)25(19)31)30(5)15-29-20/h6-13,15H,14H2,1-3,5H3/q+1
• InChIKey: SLQYISRPAGSQNA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 25.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.76
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': '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-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170684279) is 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is [C-]#[N+]C(C)(C)Cc1cc2nc[n+](C)c3c4c(C)ccc5c6ccccc6n(c(c1)c23)c54.

What is the InChIKey of 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is SLQYISRPAGSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N4/c1-16-10-11-19-18-8-6-7-9-21(18)31-22-13-17(14-27(2,3)28-4)12-20-24(22)26(23(16)25(19)31)30(5)15-29-20/h6-13,15H,14H2,1-3,5H3/q+1.

What are the key properties of 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 403.51 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170684279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).