4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene

C34H33N2+ — CID 170233931

About 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene

4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene (PubChem CID 170233931) has the molecular formula C34H33N2+ and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene
• PubChem CID: 170233931
• Molecular Formula: C34H33N2+
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.26
• IUPAC Name: 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene
• SMILES: Cc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5ccc(C(C)(C)C)cc5n2c43)cc[n+]1C
• InChI: InChI=1S/C34H33N2/c1-19(2)28-25-11-9-8-10-23(25)20(3)29-32-30-21(16-17-35(32)7)12-14-26-24-15-13-22(34(4,5)6)18-27(24)36(31(26)30)33(28)29/h8-19H,1-7H3/q+1
• InChIKey: FETRUVFOTWGUCQ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	8.70
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-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?

The IUPAC name of 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene (CID 170233931) is 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene.

What is the SMILES notation for 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?

The canonical SMILES for 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene is Cc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5ccc(C(C)(C)C)cc5n2c43)cc[n+]1C.

What is the InChIKey of 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?

The InChIKey is FETRUVFOTWGUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2/c1-19(2)28-25-11-9-8-10-23(25)20(3)29-32-30-21(16-17-35(32)7)12-14-26-24-15-13-22(34(4,5)6)18-27(24)36(31(26)30)33(28)29/h8-19H,1-7H3/q+1.

What are the key properties of 4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene?

4-tert-butyl-14,17-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene has a molecular weight of 469.65 g/mol, XLogP of 8.70, 1 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-dimethyl-24-propan-2-yl-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),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170233931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).