3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C41H80N6O10S3 — CID 123524687

About 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 123524687) has the molecular formula C41H80N6O10S3 and a molecular weight of 913.32 g/mol. Its IUPAC name is 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
• PubChem CID: 123524687
• Molecular Formula: C41H80N6O10S3
• Molecular Weight: 913.32 g/mol
• Exact Mass: 912.51
• IUPAC Name: 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCOCCOCCOCCN
• InChI: InChI=1S/C41H80N6O10S3/c1-8-40(4,37(50)46-21-25-56-27-29-57-28-26-55-24-17-42)33-41(5,38(51)45-20-12-22-47(6,7)23-13-31-60(52,53)54)32-39(2,3)36(49)44-19-11-18-43-35(48)15-10-9-14-34-16-30-58-59-34/h34H,8-33,42H2,1-7H3,(H4-,43,44,45,46,48,49,50,51,52,53,54)
• InChIKey: LKYMCXXUNBDZJS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 227.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.32
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 123524687) is 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

What is the SMILES notation for 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The canonical SMILES for 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCOCCOCCOCCN.

What is the InChIKey of 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

The InChIKey is LKYMCXXUNBDZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N6O10S3/c1-8-40(4,37(50)46-21-25-56-27-29-57-28-26-55-24-17-42)33-41(5,38(51)45-20-12-22-47(6,7)23-13-31-60(52,53)54)32-39(2,3)36(49)44-19-11-18-43-35(48)15-10-9-14-34-16-30-58-59-34/h34H,8-33,42H2,1-7H3,(H4-,43,44,45,46,48,49,50,51,52,53,54).

What are the key properties of 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?

3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 913.32 g/mol, XLogP of 3.19, 36 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123524687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).