trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide

C26H44I2N2O — CID 3072454

About trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide

trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide (PubChem CID 3072454) has the molecular formula C26H44I2N2O and a molecular weight of 654.46 g/mol. Its IUPAC name is trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide.

Molecular Properties

• Compound Name: trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide
• PubChem CID: 3072454
• Molecular Formula: C26H44I2N2O
• Molecular Weight: 654.46 g/mol
• Exact Mass: 654.15
• IUPAC Name: trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCC[N+](C)(C)C)cc4CC[C@H]3[C@@H]1CC[C@@H]2[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C26H44N2O.2HI/c1-26-15-14-22-21-11-9-20(29-17-16-27(2,3)4)18-19(21)8-10-23(22)24(26)12-13-25(26)28(5,6)7;;/h9,11,18,22-25H,8,10,12-17H2,1-7H3;2*1H/q+2;;/p-2/t22-,23-,24+,25+,26+;;/m1../s1
• InChIKey: LWEFCZQLXGTRNG-VBCLIIPOSA-L
• XLogP: -1.29
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.46
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide?

The IUPAC name of trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide (CID 3072454) is trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide.

What is the SMILES notation for trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide?

The canonical SMILES for trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide is C[C@]12CC[C@@H]3c4ccc(OCC[N+](C)(C)C)cc4CC[C@H]3[C@@H]1CC[C@@H]2[N+](C)(C)C.[I-].[I-].

What is the InChIKey of trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide?

The InChIKey is LWEFCZQLXGTRNG-VBCLIIPOSA-L. The full InChI is InChI=1S/C26H44N2O.2HI/c1-26-15-14-22-21-11-9-20(29-17-16-27(2,3)4)18-19(21)8-10-23(22)24(26)12-13-25(26)28(5,6)7;;/h9,11,18,22-25H,8,10,12-17H2,1-7H3;2*1H/q+2;;/p-2/t22-,23-,24+,25+,26+;;/m1../s1.

What are the key properties of trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide?

trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide has a molecular weight of 654.46 g/mol, XLogP of -1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide is sourced from PubChem (CID 3072454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).