20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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

C42H40IN2+ — CID 170233821

About 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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

20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 170233821) has the molecular formula C42H40IN2+ and a molecular weight of 699.70 g/mol. Its IUPAC name is 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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: 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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: 170233821
• Molecular Formula: C42H40IN2+
• Molecular Weight: 699.70 g/mol
• Exact Mass: 699.22
• IUPAC Name: 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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: Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)I)c2c1c1c3c(ccc4c5ccc(-c6ccccc6)cc5n2c43)cc[n+]1C
• InChI: InChI=1S/C42H40IN2/c1-25-33-21-26(23-41(2,3)4)13-16-30(33)34(24-42(5,6)43)39-36(25)40-37-28(19-20-44(40)7)14-18-32-31-17-15-29(27-11-9-8-10-12-27)22-35(31)45(39)38(32)37/h8-22H,23-24H2,1-7H3/q+1
• InChIKey: GCVHFIZECSLCIQ-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.70
LogP ≤ 5	11.29
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 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 170233821) is 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)I)c2c1c1c3c(ccc4c5ccc(-c6ccccc6)cc5n2c43)cc[n+]1C.

What is the InChIKey of 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 GCVHFIZECSLCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40IN2/c1-25-33-21-26(23-41(2,3)4)13-16-30(33)34(24-42(5,6)43)39-36(25)40-37-28(19-20-44(40)7)14-18-32-31-17-15-29(27-11-9-8-10-12-27)22-35(31)45(39)38(32)37/h8-22H,23-24H2,1-7H3/q+1.

What are the key properties of 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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?

20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 699.70 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-4-phenyl-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 170233821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).