disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride

C31H61N2Na2O4+ — CID 173462212

IUPACdisodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
SMILESCCCCCCCCCCCCCOC(=O)[N+]1(C(=O)OCCCCCCCCCCCCC)C=NCC1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H59N2O4.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-30(34)33(26-25-32-29-33)31(35)37-28-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h29H,3-28H2,1-2H3;;;;/q3*+1;2*-1
InChIKeyRQJRQUQTVDYRFZ-UHFFFAOYSA-N
MW571.82 g/mol
LogP3.97
Rot. Bonds24

About disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride

disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride (PubChem CID 173462212) has the molecular formula C31H61N2Na2O4+ and a molecular weight of 571.82 g/mol. Its IUPAC name is disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride.

Molecular Properties

Compound Namedisodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
PubChem CID173462212
Molecular FormulaC31H61N2Na2O4+
Molecular Weight571.82 g/mol
Exact Mass571.44
IUPAC Namedisodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
SMILESCCCCCCCCCCCCCOC(=O)[N+]1(C(=O)OCCCCCCCCCCCCC)C=NCC1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C31H59N2O4.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-30(34)33(26-25-32-29-33)31(35)37-28-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h29H,3-28H2,1-2H3;;;;/q3*+1;2*-1
InChIKeyRQJRQUQTVDYRFZ-UHFFFAOYSA-N
XLogP3.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;octadecyl 4,5-dihydroimidazole-1-carboxylate
CID 174767010
sodium;hydride;octadecyl hexadecanoate
CID 174467496
magnesium;hydride;nonyl acetate
CID 174803218
calcium;hydride;octadecyl acetate
CID 174802798
octyl 2-trimethylsilylethyl carbonate
CID 172701355
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
alumane;hexyl acetate
CID 174832794
dihexadecyl butanedioate
CID 3572854
azane;tetradecyl acetate
CID 87432458
magnesium;hydride;pentyl acetate
CID 174803356
CID 162323537
CID 162323537
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride?
The IUPAC name of disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride (CID 173462212) is disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride.
What is the SMILES notation for disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride?
The canonical SMILES for disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride is CCCCCCCCCCCCCOC(=O)[N+]1(C(=O)OCCCCCCCCCCCCC)C=NCC1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride?
The InChIKey is RQJRQUQTVDYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N2O4.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-27-36-30(34)33(26-25-32-29-33)31(35)37-28-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h29H,3-28H2,1-2H3;;;;/q3*+1;2*-1.
What are the key properties of disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride?
disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride has a molecular weight of 571.82 g/mol, XLogP of 3.97, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride is sourced from PubChem (CID 173462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).