10,11,14-trimethyl-3-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(23),18,20-undecaene

C30H23N2+ — CID 166029668

About 10,11,14-trimethyl-3-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(23),18,20-undecaene

10,11,14-trimethyl-3-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(23),18,20-undecaene (PubChem CID 166029668) has the molecular formula C30H23N2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 10,11,14-trimethyl-3-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(23),18,20-undecaene.

Molecular Properties

• Compound Name: 10,11,14-trimethyl-3-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(23),18,20-undecaene
• PubChem CID: 166029668
• Molecular Formula: C30H23N2+
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.19
• IUPAC Name: 10,11,14-trimethyl-3-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(23),18,20-undecaene
• SMILES: Cc1cc2c3cccc(-c4ccccc4)c3n3c4cccc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C30H23N2/c1-18-17-24-23-13-8-12-22(20-9-5-4-6-10-20)28(23)32-25-14-7-11-21-15-16-31(3)30(27(21)25)26(19(18)2)29(24)32/h4-17H,1-3H3/q+1
• InChIKey: VGQSXQLGWLUFJW-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	7.10
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 10,11,14-trimethyl-3-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(23),18,20-undecaene?

The IUPAC name of 10,11,14-trimethyl-3-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(23),18,20-undecaene (CID 166029668) is 10,11,14-trimethyl-3-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(23),18,20-undecaene.

What is the SMILES notation for 10,11,14-trimethyl-3-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(23),18,20-undecaene?

The canonical SMILES for 10,11,14-trimethyl-3-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(23),18,20-undecaene is Cc1cc2c3cccc(-c4ccccc4)c3n3c4cccc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 10,11,14-trimethyl-3-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(23),18,20-undecaene?

The InChIKey is VGQSXQLGWLUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2/c1-18-17-24-23-13-8-12-22(20-9-5-4-6-10-20)28(23)32-25-14-7-11-21-15-16-31(3)30(27(21)25)26(19(18)2)29(24)32/h4-17H,1-3H3/q+1.

What are the key properties of 10,11,14-trimethyl-3-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(23),18,20-undecaene?

10,11,14-trimethyl-3-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(23),18,20-undecaene has a molecular weight of 411.53 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11,14-trimethyl-3-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(23),18,20-undecaene is sourced from PubChem (CID 166029668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).