N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen

C₂₂H₄₆N₂O₄S₂ — CID 163281743

About N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen

N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen (PubChem CID 163281743) has the molecular formula C₂₂H₄₆N₂O₄S₂ and a molecular weight of 466.75 g/mol. Its IUPAC name is N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
• PubChem CID: 163281743
• Molecular Formula: C₂₂H₄₆N₂O₄S₂
• Molecular Weight: 466.75 g/mol
• Exact Mass: 466.29
• IUPAC Name: N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
• SMILES: CC(C)C#CCNC(=O)CCOCCOCCOC(SSCCNC(C)C)C(C)C.[H][H].[H][H]
• InChI: InChI=1S/C22H42N2O4S2.2H2/c1-18(2)8-7-10-24-21(25)9-12-26-13-14-27-15-16-28-22(19(3)4)30-29-17-11-23-20(5)6;;/h18-20,22-23H,9-17H2,1-6H3,(H,24,25);2*1H
• InChIKey: FBRIBUBPGXXNKN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.75
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?

The IUPAC name of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen (CID 163281743) is N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen.

What is the SMILES notation for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?

The canonical SMILES for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen is CC(C)C#CCNC(=O)CCOCCOCCOC(SSCCNC(C)C)C(C)C.[H][H].[H][H].

What is the InChIKey of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?

The InChIKey is FBRIBUBPGXXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4S2.2H2/c1-18(2)8-7-10-24-21(25)9-12-26-13-14-27-15-16-28-22(19(3)4)30-29-17-11-23-20(5)6;;/h18-20,22-23H,9-17H2,1-6H3,(H,24,25);2*1H.

What are the key properties of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?

N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen has a molecular weight of 466.75 g/mol, XLogP of 4.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen is sourced from PubChem (CID 163281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163281743 — identifiers, structure, computed properties (public domain)

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