disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)

C42H70N4Na2O10 — CID 141136556

IUPACdisodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)
SMILESCCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C21H36N2O5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-20(26)28-21(27)14-16-23-17-15-22-18(23)12-13-19(24)25;;/h2*2-17H2,1H3,(H,24,25);;/q;;2*+1/p-2
InChIKeyKZGGRWHTSJQQPO-UHFFFAOYSA-L
MW837.02 g/mol
LogP-0.77
Rot. Bonds32

About disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)

disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate) (PubChem CID 141136556) has the molecular formula C42H70N4Na2O10 and a molecular weight of 837.02 g/mol. Its IUPAC name is disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate).

Molecular Properties

Compound Namedisodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)
PubChem CID141136556
Molecular FormulaC42H70N4Na2O10
Molecular Weight837.02 g/mol
Exact Mass836.49
IUPAC Namedisodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)
SMILESCCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C21H36N2O5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-20(26)28-21(27)14-16-23-17-15-22-18(23)12-13-19(24)25;;/h2*2-17H2,1H3,(H,24,25);;/q;;2*+1/p-2
InChIKeyKZGGRWHTSJQQPO-UHFFFAOYSA-L
XLogP-0.77
TPSA198.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.02
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
sodium 2-(2-dodecyl-4,5-dihydroimidazol-1-yl)acetate
CID 175814097
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
potassium 5-oxo-5-tetradecanoyloxypentanoate
CID 158283143
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442
CID 90309566
CID 90309566

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)?
The IUPAC name of disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate) (CID 141136556) is disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate).
What is the SMILES notation for disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)?
The canonical SMILES for disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate) is CCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].CCCCCCCCCCCC(=O)OC(=O)CCN1CCN=C1CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)?
The InChIKey is KZGGRWHTSJQQPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H36N2O5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-20(26)28-21(27)14-16-23-17-15-22-18(23)12-13-19(24)25;;/h2*2-17H2,1H3,(H,24,25);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate)?
disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate) has a molecular weight of 837.02 g/mol, XLogP of -0.77, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-[1-(3-dodecanoyloxy-3-oxopropyl)-4,5-dihydroimidazol-2-yl]propanoate) is sourced from PubChem (CID 141136556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).