2BG6GFJ4DU

C₈₆H₁₆₆Cl₂N₄O₆ — CID 131635020

About 2BG6GFJ4DU

2BG6GFJ4DU (PubChem CID 131635020) has the molecular formula C₈₆H₁₆₆Cl₂N₄O₆ and a molecular weight of 1423.20 g/mol. Its IUPAC name is 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride.

Molecular Properties

• Compound Name: 2BG6GFJ4DU
• PubChem CID: 131635020
• Molecular Formula: C₈₆H₁₆₆Cl₂N₄O₆
• Molecular Weight: 1423.20 g/mol
• Exact Mass: 1421.22
• IUPAC Name: 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride
• SMILES: CCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C86H164N4O6.2ClH/c1-11-13-15-49-61-79-67-68-80(62-50-41-38-44-54-66-84(92)88-70-58-72-90(9,10)76-86(94)96-74-56-46-37-30-26-22-18-20-24-28-33-40-48-60-78(5)6)82(81(79)63-51-16-14-12-2)64-52-42-34-31-35-43-53-65-83(91)87-69-57-71-89(7,8)75-85(93)95-73-55-45-36-29-25-21-17-19-23-27-32-39-47-59-77(3)4;;/h52,64,67-68,77-82H,11-51,53-63,65-66,69-76H2,1-10H3;2*1H
• InChIKey: YVSZZOPXTINROB-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 71
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.20
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2BG6GFJ4DU?

The IUPAC name of 2BG6GFJ4DU (CID 131635020) is 3-[8-[6-[10-[3-[dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azaniumyl]propylamino]-10-oxodec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]octanoylamino]propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium dichloride.

What is the SMILES notation for 2BG6GFJ4DU?

The canonical SMILES for 2BG6GFJ4DU is CCCCCCC1C=CC(CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.[Cl-].[Cl-].

What is the InChIKey of 2BG6GFJ4DU?

The InChIKey is YVSZZOPXTINROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H164N4O6.2ClH/c1-11-13-15-49-61-79-67-68-80(62-50-41-38-44-54-66-84(92)88-70-58-72-90(9,10)76-86(94)96-74-56-46-37-30-26-22-18-20-24-28-33-40-48-60-78(5)6)82(81(79)63-51-16-14-12-2)64-52-42-34-31-35-43-53-65-83(91)87-69-57-71-89(7,8)75-85(93)95-73-55-45-36-29-25-21-17-19-23-27-32-39-47-59-77(3)4;;/h52,64,67-68,77-82H,11-51,53-63,65-66,69-76H2,1-10H3;2*1H.

What are the key properties of 2BG6GFJ4DU?

2BG6GFJ4DU has a molecular weight of 1423.20 g/mol, XLogP of 17.47, 71 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2BG6GFJ4DU is sourced from PubChem (CID 131635020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131635020 — identifiers, structure, computed properties (public domain)

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