3-isocyano-19-(1-isocyanoethyl)-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

C27H19N4+ — CID 170684614

About 3-isocyano-19-(1-isocyanoethyl)-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

3-isocyano-19-(1-isocyanoethyl)-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 170684614) has the molecular formula C27H19N4+ and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-isocyano-19-(1-isocyanoethyl)-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: 3-isocyano-19-(1-isocyanoethyl)-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: 170684614
• Molecular Formula: C27H19N4+
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.16
• IUPAC Name: 3-isocyano-19-(1-isocyanoethyl)-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(C(C)[N+]#[C-])cc5cc[n+](C)c4c53)c12
• InChI: InChI=1S/C27H19N4/c1-15-9-10-20-19-7-6-8-21(29-4)25(19)31-22-14-18(16(2)28-3)13-17-11-12-30(5)27(24(17)22)23(15)26(20)31/h6-14,16H,1-2,5H3/q+1
• InChIKey: DMHOEYISIHBAIH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 17.01 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	6.65
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 3-isocyano-19-(1-isocyanoethyl)-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 3-isocyano-19-(1-isocyanoethyl)-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 170684614) is 3-isocyano-19-(1-isocyanoethyl)-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 3-isocyano-19-(1-isocyanoethyl)-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 3-isocyano-19-(1-isocyanoethyl)-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(C(C)[N+]#[C-])cc5cc[n+](C)c4c53)c12.

What is the InChIKey of 3-isocyano-19-(1-isocyanoethyl)-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 DMHOEYISIHBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N4/c1-15-9-10-20-19-7-6-8-21(29-4)25(19)31-22-14-18(16(2)28-3)13-17-11-12-30(5)27(24(17)22)23(15)26(20)31/h6-14,16H,1-2,5H3/q+1.

What are the key properties of 3-isocyano-19-(1-isocyanoethyl)-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?

3-isocyano-19-(1-isocyanoethyl)-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 399.48 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-19-(1-isocyanoethyl)-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 170684614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).