19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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

C28H24N3+ — CID 170685110

About 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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 170685110) has the molecular formula C28H24N3+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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: 170685110
• Molecular Formula: C28H24N3+
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.20
• IUPAC Name: 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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+]c1cc2cc[n+](C)c3c4c(C)ccc5c6ccc(CC(C)C)cc6n(c(c1)c23)c54
• InChI: InChI=1S/C28H24N3/c1-16(2)12-18-7-9-21-22-8-6-17(3)25-27(22)31(23(21)13-18)24-15-20(29-4)14-19-10-11-30(5)28(25)26(19)24/h6-11,13-16H,12H2,1-3,5H3/q+1
• InChIKey: QUVCGHCPJSUSEP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	6.87
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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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 170685110) is 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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+]c1cc2cc[n+](C)c3c4c(C)ccc5c6ccc(CC(C)C)cc6n(c(c1)c23)c54.

What is the InChIKey of 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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 QUVCGHCPJSUSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3/c1-16(2)12-18-7-9-21-22-8-6-17(3)25-27(22)31(23(21)13-18)24-15-20(29-4)14-19-10-11-30(5)28(25)26(19)24/h6-11,13-16H,12H2,1-3,5H3/q+1.

What are the key properties of 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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 402.52 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-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 170685110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).