(1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide

C40H50I2N4 — CID 118714978

About (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide

(1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide (PubChem CID 118714978) has the molecular formula C40H50I2N4 and a molecular weight of 840.68 g/mol. Its IUPAC name is (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide.

Molecular Properties

• Compound Name: (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide
• PubChem CID: 118714978
• Molecular Formula: C40H50I2N4
• Molecular Weight: 840.68 g/mol
• Exact Mass: 840.21
• IUPAC Name: (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide
• SMILES: CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
• InChI: InChI=1S/C40H50N4.2HI/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43;;/h7-14,21-22,25-28,35-38H,5-6,15-20,23-24H2,1-4H3;2*1H/q+2;;/p-2/b29-21-,30-22-;;/t25-,26-,27+,28+,35+,36+,37+,38+,39-,40-,43?,44?;;/m1../s1
• InChIKey: MCBVXLOPMMJBLS-SXEIMUORSA-L
• XLogP: 0.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.68
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide?

The IUPAC name of (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide (CID 118714978) is (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide.

What is the SMILES notation for (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide?

The canonical SMILES for (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide is CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-].

What is the InChIKey of (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide?

The InChIKey is MCBVXLOPMMJBLS-SXEIMUORSA-L. The full InChI is InChI=1S/C40H50N4.2HI/c1-5-25-23-43(3)17-15-39-31-11-7-10-14-34(31)42-22-30-28-20-36-40(16-18-44(36,4)24-26(28)6-2)32-12-8-9-13-33(32)41(38(30)40)21-29(37(39)42)27(25)19-35(39)43;;/h7-14,21-22,25-28,35-38H,5-6,15-20,23-24H2,1-4H3;2*1H/q+2;;/p-2/b29-21-,30-22-;;/t25-,26-,27+,28+,35+,36+,37+,38+,39-,40-,43?,44?;;/m1../s1.

What are the key properties of (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide?

(1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide has a molecular weight of 840.68 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9Z,11S,13S,17S,25Z,27S,28S,33S,35S,36S,38S)-28,38-diethyl-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaene diiodide is sourced from PubChem (CID 118714978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).