4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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

C36H36IN2+ — CID 170233587

About 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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 170233587) has the molecular formula C36H36IN2+ and a molecular weight of 623.60 g/mol. Its IUPAC name is 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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: 170233587
• Molecular Formula: C36H36IN2+
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.19
• IUPAC Name: 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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(CC(C)(C)I)c2c1)n1c2cc(C(C)(C)C)ccc2c2ccc4cc[n+](C)c3c4c21
• InChI: InChI=1S/C36H36IN2/c1-20-9-12-24-21(2)30-33(28(27(24)17-20)19-36(6,7)37)39-29-18-23(35(3,4)5)11-14-25(29)26-13-10-22-15-16-38(8)34(30)31(22)32(26)39/h9-18H,19H2,1-8H3/q+1
• InChIKey: SXAQCAMNMSTWFS-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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 170233587) is 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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(CC(C)(C)I)c2c1)n1c2cc(C(C)(C)C)ccc2c2ccc4cc[n+](C)c3c4c21.

What is the InChIKey of 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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 SXAQCAMNMSTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36IN2/c1-20-9-12-24-21(2)30-33(28(27(24)17-20)19-36(6,7)37)39-29-18-23(35(3,4)5)11-14-25(29)26-13-10-22-15-16-38(8)34(30)31(22)32(26)39/h9-18H,19H2,1-8H3/q+1.

What are the key properties of 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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 623.60 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-24-(2-iodo-2-methylpropyl)-14,17,21-trimethyl-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 170233587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).