disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate

C14H36Cl2Na2O10 — CID 157465590

IUPACdisodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate
SMILESCCC(O)CO.CCC(O)CO.O.OCC(O)CCl.OCC1CO1.[Cl-].[Na+].[Na+].[OH-]
InChIInChI=1S/2C4H10O2.C3H7ClO2.C3H6O2.ClH.2Na.2H2O/c2*1-2-4(6)3-5;4-1-3(6)2-5;4-1-3-2-5-3;;;;;/h2*4-6H,2-3H2,1H3;3,5-6H,1-2H2;3-4H,1-2H2;1H;;;2*1H2/q;;;;;2*+1;;/p-2
InChIKeyARKKVSKQFLFEFF-UHFFFAOYSA-L
MW481.32 g/mol
LogP-11.53
Rot. Bonds7

About disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate

disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate (PubChem CID 157465590) has the molecular formula C14H36Cl2Na2O10 and a molecular weight of 481.32 g/mol. Its IUPAC name is disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate.

Molecular Properties

Compound Namedisodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate
PubChem CID157465590
Molecular FormulaC14H36Cl2Na2O10
Molecular Weight481.32 g/mol
Exact Mass480.15
IUPAC Namedisodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate
SMILESCCC(O)CO.CCC(O)CO.O.OCC(O)CCl.OCC1CO1.[Cl-].[Na+].[Na+].[OH-]
InChIInChI=1S/2C4H10O2.C3H7ClO2.C3H6O2.ClH.2Na.2H2O/c2*1-2-4(6)3-5;4-1-3(6)2-5;4-1-3-2-5-3;;;;;/h2*4-6H,2-3H2,1H3;3,5-6H,1-2H2;3-4H,1-2H2;1H;;;2*1H2/q;;;;;2*+1;;/p-2
InChIKeyARKKVSKQFLFEFF-UHFFFAOYSA-L
XLogP-11.53
TPSA215.64 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 5-11.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate?
The IUPAC name of disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate (CID 157465590) is disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate.
What is the SMILES notation for disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate?
The canonical SMILES for disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate is CCC(O)CO.CCC(O)CO.O.OCC(O)CCl.OCC1CO1.[Cl-].[Na+].[Na+].[OH-].
What is the InChIKey of disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate?
The InChIKey is ARKKVSKQFLFEFF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H10O2.C3H7ClO2.C3H6O2.ClH.2Na.2H2O/c2*1-2-4(6)3-5;4-1-3(6)2-5;4-1-3-2-5-3;;;;;/h2*4-6H,2-3H2,1H3;3,5-6H,1-2H2;3-4H,1-2H2;1H;;;2*1H2/q;;;;;2*+1;;/p-2.
What are the key properties of disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate?
disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate has a molecular weight of 481.32 g/mol, XLogP of -11.53, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate is sourced from PubChem (CID 157465590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).