disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate

C20H41N2Na2O6+ — CID 174730002

IUPACdisodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
SMILESCCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H36N2O5.2Na.H2O.2H/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;;;;;/h2-17H2,1H3,(H-,23,24,25,26);;;1H2;;/q;2*+1;;2*-1/p+1
InChIKeyVFBXNZPZKOCNKV-UHFFFAOYSA-O
MW451.54 g/mol
LogP-3.27
Rot. Bonds17

About disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate

disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate (PubChem CID 174730002) has the molecular formula C20H41N2Na2O6+ and a molecular weight of 451.54 g/mol. Its IUPAC name is disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate.

Molecular Properties

Compound Namedisodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
PubChem CID174730002
Molecular FormulaC20H41N2Na2O6+
Molecular Weight451.54 g/mol
Exact Mass451.28
IUPAC Namedisodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
SMILESCCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H36N2O5.2Na.H2O.2H/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;;;;;/h2-17H2,1H3,(H-,23,24,25,26);;;1H2;;/q;2*+1;;2*-1/p+1
InChIKeyVFBXNZPZKOCNKV-UHFFFAOYSA-O
XLogP-3.27
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 5-3.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
CID 57349941
CID 57349941
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
CID 21492414
1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
CID 54452568
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
sodium;2-decoxyacetic acid;hydride
CID 173154900
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389

Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate?
The IUPAC name of disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate (CID 174730002) is disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate.
What is the SMILES notation for disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate?
The canonical SMILES for disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate is CCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate?
The InChIKey is VFBXNZPZKOCNKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H36N2O5.2Na.H2O.2H/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;;;;;/h2-17H2,1H3,(H-,23,24,25,26);;;1H2;;/q;2*+1;;2*-1/p+1.
What are the key properties of disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate?
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate has a molecular weight of 451.54 g/mol, XLogP of -3.27, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate is sourced from PubChem (CID 174730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).