19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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

C32H28N3+ — CID 166030177

About 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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 166030177) has the molecular formula C32H28N3+ and a molecular weight of 454.60 g/mol. Its IUPAC name is 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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: 166030177
• Molecular Formula: C32H28N3+
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.23
• IUPAC Name: 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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+]c1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C2CC4CCC2C4)cc2cc[n+](C)c3c21
• InChI: InChI=1S/C32H28N3/c1-17-11-26-25-16-23(33-3)7-8-27(25)35-28-15-22(24-13-19-5-6-20(24)12-19)14-21-9-10-34(4)32(30(21)28)29(18(17)2)31(26)35/h7-11,14-16,19-20,24H,5-6,12-13H2,1-2,4H3/q+1
• InChIKey: ADEOVNMJYGVELM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	7.89
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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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 166030177) is 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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+]c1ccc2c(c1)c1cc(C)c(C)c3c1n2c1cc(C2CC4CCC2C4)cc2cc[n+](C)c3c21.

What is the InChIKey of 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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 ADEOVNMJYGVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N3/c1-17-11-26-25-16-23(33-3)7-8-27(25)35-28-15-22(24-13-19-5-6-20(24)12-19)14-21-9-10-34(4)32(30(21)28)29(18(17)2)31(26)35/h7-11,14-16,19-20,24H,5-6,12-13H2,1-2,4H3/q+1.

What are the key properties of 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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 454.60 g/mol, XLogP of 7.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-bicyclo[2.2.1]heptanyl)-5-isocyano-10,11,14-trimethyl-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 166030177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).