19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C30H20N3+ — CID 170684716

About 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684716) has the molecular formula C30H20N3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684716
• Molecular Formula: C30H20N3+
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.17
• IUPAC Name: 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]c1ccc(-c2cc3cc[n+](C)c4c5c(C)ccc6c7ccccc7n(c(c2)c34)c65)cc1
• InChI: InChI=1S/C30H20N3/c1-18-8-13-24-23-6-4-5-7-25(23)33-26-17-21(19-9-11-22(31-2)12-10-19)16-20-14-15-32(3)30(28(20)26)27(18)29(24)33/h4-17H,1,3H3/q+1
• InChIKey: ZBVJLDAPTJVUNV-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	7.34
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-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684716) is 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]c1ccc(-c2cc3cc[n+](C)c4c5c(C)ccc6c7ccccc7n(c(c2)c34)c65)cc1.

What is the InChIKey of 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is ZBVJLDAPTJVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3/c1-18-8-13-24-23-6-4-5-7-25(23)33-26-17-21(19-9-11-22(31-2)12-10-19)16-20-14-15-32(3)30(28(20)26)27(18)29(24)33/h4-17H,1,3H3/q+1.

What are the key properties of 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 422.51 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).