19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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

C34H31N2+ — CID 170684883

About 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 170684883) has the molecular formula C34H31N2+ and a molecular weight of 467.64 g/mol. Its IUPAC name is 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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: 170684883
• Molecular Formula: C34H31N2+
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.25
• IUPAC Name: 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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: Cc1ccc2c3cc(-c4ccccc4)ccc3n3c4cc(CC(C)(C)C)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C34H31N2/c1-21-11-13-26-27-19-24(23-9-7-6-8-10-23)12-14-28(27)36-29-18-22(20-34(2,3)4)17-25-15-16-35(5)33(31(25)29)30(21)32(26)36/h6-19H,20H2,1-5H3/q+1
• InChIKey: HJDLBMDUGPXFIJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 170684883) is 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 Cc1ccc2c3cc(-c4ccccc4)ccc3n3c4cc(CC(C)(C)C)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 HJDLBMDUGPXFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2/c1-21-11-13-26-27-19-24(23-9-7-6-8-10-23)12-14-28(27)36-29-18-22(20-34(2,3)4)17-25-15-16-35(5)33(31(25)29)30(21)32(26)36/h6-19H,20H2,1-5H3/q+1.

What are the key properties of 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 467.64 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-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 170684883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).