disodium;1-hexadecoxyhexadecane;oxirane;sulfate

C34H70Na2O6S — CID 174533753

IUPACdisodium;1-hexadecoxyhexadecane;oxirane;sulfate
SMILESC1CO1.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C32H66O.C2H4O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-1;;;1-5(2,3)4/h3-32H2,1-2H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyVEEDKNCVEWZKBH-UHFFFAOYSA-L
MW652.98 g/mol
LogP4.65
Rot. Bonds30

About disodium;1-hexadecoxyhexadecane;oxirane;sulfate

disodium;1-hexadecoxyhexadecane;oxirane;sulfate (PubChem CID 174533753) has the molecular formula C34H70Na2O6S and a molecular weight of 652.98 g/mol. Its IUPAC name is disodium;1-hexadecoxyhexadecane;oxirane;sulfate.

Molecular Properties

Compound Namedisodium;1-hexadecoxyhexadecane;oxirane;sulfate
PubChem CID174533753
Molecular FormulaC34H70Na2O6S
Molecular Weight652.98 g/mol
Exact Mass652.47
IUPAC Namedisodium;1-hexadecoxyhexadecane;oxirane;sulfate
SMILESC1CO1.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C32H66O.C2H4O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-1;;;1-5(2,3)4/h3-32H2,1-2H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyVEEDKNCVEWZKBH-UHFFFAOYSA-L
XLogP4.65
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.98
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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diazanium;1-hexadecoxyhexadecane;sulfate
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CID 173313196
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CID 161253028
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Frequently Asked Questions

What is the IUPAC name of disodium;1-hexadecoxyhexadecane;oxirane;sulfate?
The IUPAC name of disodium;1-hexadecoxyhexadecane;oxirane;sulfate (CID 174533753) is disodium;1-hexadecoxyhexadecane;oxirane;sulfate.
What is the SMILES notation for disodium;1-hexadecoxyhexadecane;oxirane;sulfate?
The canonical SMILES for disodium;1-hexadecoxyhexadecane;oxirane;sulfate is C1CO1.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-hexadecoxyhexadecane;oxirane;sulfate?
The InChIKey is VEEDKNCVEWZKBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H66O.C2H4O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-1;;;1-5(2,3)4/h3-32H2,1-2H3;1-2H2;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;1-hexadecoxyhexadecane;oxirane;sulfate?
disodium;1-hexadecoxyhexadecane;oxirane;sulfate has a molecular weight of 652.98 g/mol, XLogP of 4.65, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-hexadecoxyhexadecane;oxirane;sulfate is sourced from PubChem (CID 174533753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).