4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C33H31N2+ — CID 170233655

About 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170233655) has the molecular formula C33H31N2+ and a molecular weight of 455.63 g/mol. Its IUPAC name is 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• PubChem CID: 170233655
• Molecular Formula: C33H31N2+
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.25
• IUPAC Name: 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• SMILES: Cc1ccc2c(C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(C(C)(C)C)cc5n3c42)cc[n+]1C
• InChI: InChI=1S/C33H31N2/c1-18-8-11-23-20(3)30-28(19(2)26(23)16-18)32-29-21(14-15-34(32)7)9-12-25-24-13-10-22(33(4,5)6)17-27(24)35(30)31(25)29/h8-17H,1-7H3/q+1
• InChIKey: VZXOAQAKXFTXRY-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	8.19
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 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The IUPAC name of 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170233655) is 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

What is the SMILES notation for 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The canonical SMILES for 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1ccc2c(C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(C(C)(C)C)cc5n3c42)cc[n+]1C.

What is the InChIKey of 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The InChIKey is VZXOAQAKXFTXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2/c1-18-8-11-23-20(3)30-28(19(2)26(23)16-18)32-29-21(14-15-34(32)7)9-12-25-24-13-10-22(33(4,5)6)17-27(24)35(30)31(25)29/h8-17H,1-7H3/q+1.

What are the key properties of 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 455.63 g/mol, XLogP of 8.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14,17,20,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170233655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).