disodium;henicosanedioic acid;hydride

C21H42Na2O4 — CID 174862400

IUPACdisodium;henicosanedioic acid;hydride
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H40O4.2Na.2H/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25;;;;/h1-19H2,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyLWVRWQKLTYFJBF-UHFFFAOYSA-N
MW404.54 g/mol
LogP0.80
Rot. Bonds20

About disodium;henicosanedioic acid;hydride

disodium;henicosanedioic acid;hydride (PubChem CID 174862400) has the molecular formula C21H42Na2O4 and a molecular weight of 404.54 g/mol. Its IUPAC name is disodium;henicosanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;henicosanedioic acid;hydride
PubChem CID174862400
Molecular FormulaC21H42Na2O4
Molecular Weight404.54 g/mol
Exact Mass404.29
IUPAC Namedisodium;henicosanedioic acid;hydride
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H40O4.2Na.2H/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25;;;;/h1-19H2,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1
InChIKeyLWVRWQKLTYFJBF-UHFFFAOYSA-N
XLogP0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;decanedioic acid;hydride
CID 173004506
disodium;hydride;tetradecanedioic acid
CID 175393935
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
calcium;decanedioic acid;hydride;zinc
CID 174761072

Frequently Asked Questions

What is the IUPAC name of disodium;henicosanedioic acid;hydride?
The IUPAC name of disodium;henicosanedioic acid;hydride (CID 174862400) is disodium;henicosanedioic acid;hydride.
What is the SMILES notation for disodium;henicosanedioic acid;hydride?
The canonical SMILES for disodium;henicosanedioic acid;hydride is O=C(O)CCCCCCCCCCCCCCCCCCCC(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;henicosanedioic acid;hydride?
The InChIKey is LWVRWQKLTYFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.2Na.2H/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25;;;;/h1-19H2,(H,22,23)(H,24,25);;;;/q;2*+1;2*-1.
What are the key properties of disodium;henicosanedioic acid;hydride?
disodium;henicosanedioic acid;hydride has a molecular weight of 404.54 g/mol, XLogP of 0.80, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;henicosanedioic acid;hydride is sourced from PubChem (CID 174862400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).