disodium;dodecanal;hydride;2-sulfoacetic acid

C14H30Na2O6S — CID 174879580

IUPACdisodium;dodecanal;hydride;2-sulfoacetic acid
SMILESCCCCCCCCCCCC=O.O=C(O)CS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H24O.C2H4O5S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4)1-8(5,6)7;;;;/h12H,2-11H2,1H3;1H2,(H,3,4)(H,5,6,7);;;;/q;;2*+1;2*-1
InChIKeyNMGUYCSPNVUEDN-UHFFFAOYSA-N
MW372.44 g/mol
LogP-2.70
Rot. Bonds12

About disodium;dodecanal;hydride;2-sulfoacetic acid

disodium;dodecanal;hydride;2-sulfoacetic acid (PubChem CID 174879580) has the molecular formula C14H30Na2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is disodium;dodecanal;hydride;2-sulfoacetic acid.

Molecular Properties

Compound Namedisodium;dodecanal;hydride;2-sulfoacetic acid
PubChem CID174879580
Molecular FormulaC14H30Na2O6S
Molecular Weight372.44 g/mol
Exact Mass372.16
IUPAC Namedisodium;dodecanal;hydride;2-sulfoacetic acid
SMILESCCCCCCCCCCCC=O.O=C(O)CS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C12H24O.C2H4O5S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4)1-8(5,6)7;;;;/h12H,2-11H2,1H3;1H2,(H,3,4)(H,5,6,7);;;;/q;;2*+1;2*-1
InChIKeyNMGUYCSPNVUEDN-UHFFFAOYSA-N
XLogP-2.70
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecane;2-sulfoacetic acid
CID 160755350
carbonic acid;dodecanal
CID 87947916
calcium;hydride;octanal
CID 173446851
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
heptanal;hexylcarbamic acid
CID 158316661
ethane-1,2-diol;heptanal
CID 87390438
acetaldehyde;dodecanal
CID 163903587

Frequently Asked Questions

What is the IUPAC name of disodium;dodecanal;hydride;2-sulfoacetic acid?
The IUPAC name of disodium;dodecanal;hydride;2-sulfoacetic acid (CID 174879580) is disodium;dodecanal;hydride;2-sulfoacetic acid.
What is the SMILES notation for disodium;dodecanal;hydride;2-sulfoacetic acid?
The canonical SMILES for disodium;dodecanal;hydride;2-sulfoacetic acid is CCCCCCCCCCCC=O.O=C(O)CS(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;dodecanal;hydride;2-sulfoacetic acid?
The InChIKey is NMGUYCSPNVUEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O.C2H4O5S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4)1-8(5,6)7;;;;/h12H,2-11H2,1H3;1H2,(H,3,4)(H,5,6,7);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;dodecanal;hydride;2-sulfoacetic acid?
disodium;dodecanal;hydride;2-sulfoacetic acid has a molecular weight of 372.44 g/mol, XLogP of -2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecanal;hydride;2-sulfoacetic acid is sourced from PubChem (CID 174879580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).