9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene

C34H32IN2+ — CID 170232619

About 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene

9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene (PubChem CID 170232619) has the molecular formula C34H32IN2+ and a molecular weight of 595.55 g/mol. Its IUPAC name is 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene.

Molecular Properties

• Compound Name: 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
• PubChem CID: 170232619
• Molecular Formula: C34H32IN2+
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.16
• IUPAC Name: 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
• SMILES: CCc1cc2cc[n+](C)c3c4c(C)c5cc(C)ccc5c(CC(C)(C)I)c4n4c5ccccc5c1c4c23
• InChI: InChI=1S/C34H32IN2/c1-7-21-17-22-14-15-36(6)32-28-20(3)25-16-19(2)12-13-23(25)26(18-34(4,5)35)31(28)37-27-11-9-8-10-24(27)29(21)33(37)30(22)32/h8-17H,7,18H2,1-6H3/q+1
• InChIKey: SIHDFMHTMOSIFZ-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	8.90
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 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene?

The IUPAC name of 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene (CID 170232619) is 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene.

What is the SMILES notation for 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene?

The canonical SMILES for 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene is CCc1cc2cc[n+](C)c3c4c(C)c5cc(C)ccc5c(CC(C)(C)I)c4n4c5ccccc5c1c4c23.

What is the InChIKey of 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene?

The InChIKey is SIHDFMHTMOSIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32IN2/c1-7-21-17-22-14-15-36(6)32-28-20(3)25-16-19(2)12-13-23(25)26(18-34(4,5)35)31(28)37-27-11-9-8-10-24(27)29(21)33(37)30(22)32/h8-17H,7,18H2,1-6H3/q+1.

What are the key properties of 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene?

9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene has a molecular weight of 595.55 g/mol, XLogP of 8.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-24-(2-iodo-2-methylpropyl)-14,17,20-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene is sourced from PubChem (CID 170232619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).