3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

C29H57N4O6S3+ — CID 118198979

About 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium

3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 118198979) has the molecular formula C29H57N4O6S3+ and a molecular weight of 654.00 g/mol. Its IUPAC name is 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
• PubChem CID: 118198979
• Molecular Formula: C29H57N4O6S3+
• Molecular Weight: 654.00 g/mol
• Exact Mass: 653.34
• IUPAC Name: 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
• SMILES: CCC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C29H56N4O6S3/c1-7-29(4,27(36)32-18-11-19-33(5,6)20-12-22-42(37,38)39)23-28(2,3)26(35)31-17-10-16-30-25(34)14-9-8-13-24-15-21-40-41-24/h24H,7-23H2,1-6H3,(H3-,30,31,32,34,35,36,37,38,39)/p+1
• InChIKey: DQSNBIVAAULXHM-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?

The IUPAC name of 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 118198979) is 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?

The canonical SMILES for 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is CCC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.

What is the InChIKey of 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?

The InChIKey is DQSNBIVAAULXHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56N4O6S3/c1-7-29(4,27(36)32-18-11-19-33(5,6)20-12-22-42(37,38)39)23-28(2,3)26(35)31-17-10-16-30-25(34)14-9-8-13-24-15-21-40-41-24/h24H,7-23H2,1-6H3,(H3-,30,31,32,34,35,36,37,38,39)/p+1.

What are the key properties of 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium?

3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 654.00 g/mol, XLogP of 4.02, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 118198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).