[(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide

C31H60I2N2 — CID 6187

About [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide

[(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide (PubChem CID 6187) has the molecular formula C31H60I2N2 and a molecular weight of 714.64 g/mol. Its IUPAC name is [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide.

Molecular Properties

• Compound Name: [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide
• PubChem CID: 6187
• Molecular Formula: C31H60I2N2
• Molecular Weight: 714.64 g/mol
• Exact Mass: 714.28
• IUPAC Name: [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide
• SMILES: CC[N+](CC)(CC)C1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CCC2[N+](CC)(CC)CC)C1.[I-].[I-]
• InChI: InChI=1S/C31H60N2.2HI/c1-9-32(10-2,11-3)25-19-21-30(7)24(23-25)15-16-26-27-17-18-29(33(12-4,13-5)14-6)31(27,8)22-20-28(26)30;;/h24-29H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t24?,25?,26-,27?,28?,29?,30-,31-;;/m0../s1
• InChIKey: DKVXSDORMFRGRX-YAFOLJSWSA-L
• XLogP: 1.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide?

The IUPAC name of [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide (CID 6187) is [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide.

What is the SMILES notation for [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide?

The canonical SMILES for [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide is CC[N+](CC)(CC)C1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CCC2[N+](CC)(CC)CC)C1.[I-].[I-].

What is the InChIKey of [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide?

The InChIKey is DKVXSDORMFRGRX-YAFOLJSWSA-L. The full InChI is InChI=1S/C31H60N2.2HI/c1-9-32(10-2,11-3)25-19-21-30(7)24(23-25)15-16-26-27-17-18-29(33(12-4,13-5)14-6)31(27,8)22-20-28(26)30;;/h24-29H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t24?,25?,26-,27?,28?,29?,30-,31-;;/m0../s1.

What are the key properties of [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide?

[(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide has a molecular weight of 714.64 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide is sourced from PubChem (CID 6187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).