acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione

C22H30Br4N2O11 — CID 160502704

About acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione

acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione (PubChem CID 160502704) has the molecular formula C22H30Br4N2O11 and a molecular weight of 819.11 g/mol. Its IUPAC name is acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione.

Molecular Properties

• Compound Name: acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione
• PubChem CID: 160502704
• Molecular Formula: C22H30Br4N2O11
• Molecular Weight: 819.11 g/mol
• Exact Mass: 814.86
• IUPAC Name: acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione
• SMILES: CC(=O)O.NCCCCCC(=O)O.O=C(O)CCCCCN1C(=O)C(Br)=C(Br)C1=O.O=C1OC(=O)C(Br)=C1Br.[H][2H]
• InChI: InChI=1S/C10H11Br2NO4.C6H13NO2.C4Br2O3.C2H4O2.H2/c11-7-8(12)10(17)13(9(7)16)5-3-1-2-4-6(14)15;7-5-3-1-2-4-6(8)9;5-1-2(6)4(8)9-3(1)7;1-2(3)4;/h1-5H2,(H,14,15);1-5,7H2,(H,8,9);;1H3,(H,3,4);1H/i;;;;1+1
• InChIKey: IMLFWPXWFQGSAW-RCUQKECRSA-N
• XLogP: 4.00
• TPSA: 218.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.11
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione?

The IUPAC name of acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione (CID 160502704) is acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione.

What is the SMILES notation for acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione?

The canonical SMILES for acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione is CC(=O)O.NCCCCCC(=O)O.O=C(O)CCCCCN1C(=O)C(Br)=C(Br)C1=O.O=C1OC(=O)C(Br)=C1Br.[H][2H].

What is the InChIKey of acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione?

The InChIKey is IMLFWPXWFQGSAW-RCUQKECRSA-N. The full InChI is InChI=1S/C10H11Br2NO4.C6H13NO2.C4Br2O3.C2H4O2.H2/c11-7-8(12)10(17)13(9(7)16)5-3-1-2-4-6(14)15;7-5-3-1-2-4-6(8)9;5-1-2(6)4(8)9-3(1)7;1-2(3)4;/h1-5H2,(H,14,15);1-5,7H2,(H,8,9);;1H3,(H,3,4);1H/i;;;;1+1.

What are the key properties of acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione?

acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione has a molecular weight of 819.11 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione is sourced from PubChem (CID 160502704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).