6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride

C56H94Cl2N2O6 — CID 87182946

IUPAC6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)C(=O)OCCCCCCOC(=O)C(=O)c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C56H94N2O6.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-45-39-51(40-46-57)53(59)55(61)63-49-37-33-34-38-50-64-56(62)54(60)52-41-47-58(48-42-52)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h39-42,45-48H,3-38,43-44,49-50H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOJIGVWQICVFLGX-UHFFFAOYSA-L
MW962.28 g/mol
LogP8.51
Rot. Bonds45

About 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride

6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride (PubChem CID 87182946) has the molecular formula C56H94Cl2N2O6 and a molecular weight of 962.28 g/mol. Its IUPAC name is 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride.

Molecular Properties

Compound Name6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
PubChem CID87182946
Molecular FormulaC56H94Cl2N2O6
Molecular Weight962.28 g/mol
Exact Mass960.65
IUPAC Name6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)C(=O)OCCCCCCOC(=O)C(=O)c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C56H94N2O6.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-45-39-51(40-46-57)53(59)55(61)63-49-37-33-34-38-50-64-56(62)54(60)52-41-47-58(48-42-52)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h39-42,45-48H,3-38,43-44,49-50H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOJIGVWQICVFLGX-UHFFFAOYSA-L
XLogP8.51
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.28
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
ditridecyl oxalate
CID 18377796
1-(pentoxymethyl)pyridin-1-ium-4-carboxamide chloride
CID 11807386
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride?
The IUPAC name of 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride (CID 87182946) is 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride.
What is the SMILES notation for 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride?
The canonical SMILES for 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride is CCCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)C(=O)OCCCCCCOC(=O)C(=O)c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride?
The InChIKey is OJIGVWQICVFLGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H94N2O6.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-57-45-39-51(40-46-57)53(59)55(61)63-49-37-33-34-38-50-64-56(62)54(60)52-41-47-58(48-42-52)44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h39-42,45-48H,3-38,43-44,49-50H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride?
6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride has a molecular weight of 962.28 g/mol, XLogP of 8.51, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride is sourced from PubChem (CID 87182946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).