zinc;1-dodecoxydodecane;sulfate

C24H50O5SZn — CID 23023257

IUPACzinc;1-dodecoxydodecane;sulfate
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C24H50O.H2O4S.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4;/h3-24H2,1-2H3;(H2,1,2,3,4);/q;;+2/p-2
InChIKeyMBSBIGNOWSOQHC-UHFFFAOYSA-L
MW516.12 g/mol
LogP7.50
Rot. Bonds22

About zinc;1-dodecoxydodecane;sulfate

zinc;1-dodecoxydodecane;sulfate (PubChem CID 23023257) has the molecular formula C24H50O5SZn and a molecular weight of 516.12 g/mol. Its IUPAC name is zinc;1-dodecoxydodecane;sulfate.

Molecular Properties

Compound Namezinc;1-dodecoxydodecane;sulfate
PubChem CID23023257
Molecular FormulaC24H50O5SZn
Molecular Weight516.12 g/mol
Exact Mass514.27
IUPAC Namezinc;1-dodecoxydodecane;sulfate
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C24H50O.H2O4S.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4;/h3-24H2,1-2H3;(H2,1,2,3,4);/q;;+2/p-2
InChIKeyMBSBIGNOWSOQHC-UHFFFAOYSA-L
XLogP7.50
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.12
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
potassium 4-octoxybutyl sulfate
CID 23689427
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
2-tridecoxyethyl sulfate
CID 123176891
potassium 4-decoxybutyl sulfate
CID 23689433
sodium 4-decoxybutyl sulfate
CID 23689434

Frequently Asked Questions

What is the IUPAC name of zinc;1-dodecoxydodecane;sulfate?
The IUPAC name of zinc;1-dodecoxydodecane;sulfate (CID 23023257) is zinc;1-dodecoxydodecane;sulfate.
What is the SMILES notation for zinc;1-dodecoxydodecane;sulfate?
The canonical SMILES for zinc;1-dodecoxydodecane;sulfate is CCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;1-dodecoxydodecane;sulfate?
The InChIKey is MBSBIGNOWSOQHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H50O.H2O4S.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4;/h3-24H2,1-2H3;(H2,1,2,3,4);/q;;+2/p-2.
What are the key properties of zinc;1-dodecoxydodecane;sulfate?
zinc;1-dodecoxydodecane;sulfate has a molecular weight of 516.12 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-dodecoxydodecane;sulfate is sourced from PubChem (CID 23023257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).