disodium;dodecylbenzene;hydrogen sulfate;octadecanoate

C36H66Na2O6S — CID 67779751

IUPACdisodium;dodecylbenzene;hydrogen sulfate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCc1ccccc1.O=S(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C18H36O2.C18H30.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);11,13-14,16-17H,2-10,12,15H2,1H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyHUVLARCHGGSNAT-UHFFFAOYSA-L
MW672.97 g/mol
LogP4.16
Rot. Bonds27

About disodium;dodecylbenzene;hydrogen sulfate;octadecanoate

disodium;dodecylbenzene;hydrogen sulfate;octadecanoate (PubChem CID 67779751) has the molecular formula C36H66Na2O6S and a molecular weight of 672.97 g/mol. Its IUPAC name is disodium;dodecylbenzene;hydrogen sulfate;octadecanoate.

Molecular Properties

Compound Namedisodium;dodecylbenzene;hydrogen sulfate;octadecanoate
PubChem CID67779751
Molecular FormulaC36H66Na2O6S
Molecular Weight672.97 g/mol
Exact Mass672.44
IUPAC Namedisodium;dodecylbenzene;hydrogen sulfate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCc1ccccc1.O=S(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C18H36O2.C18H30.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);11,13-14,16-17H,2-10,12,15H2,1H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyHUVLARCHGGSNAT-UHFFFAOYSA-L
XLogP4.16
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

disodium;undecylbenzene;sulfate
CID 159605897
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
potassium 15-phenylpentadecanoate
CID 23717018
sodium;benzenesulfonic acid;nonanoate
CID 175280756
lithium 4-phenylbutanoate
CID 50923149
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
decanoate;phenylmercury(1+)
CID 70457724
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
calcium bis(4-phenylbutanoate)
CID 11187721
sodium;hydride;pentadecylbenzene
CID 173461904
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of disodium;dodecylbenzene;hydrogen sulfate;octadecanoate?
The IUPAC name of disodium;dodecylbenzene;hydrogen sulfate;octadecanoate (CID 67779751) is disodium;dodecylbenzene;hydrogen sulfate;octadecanoate.
What is the SMILES notation for disodium;dodecylbenzene;hydrogen sulfate;octadecanoate?
The canonical SMILES for disodium;dodecylbenzene;hydrogen sulfate;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCc1ccccc1.O=S(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;dodecylbenzene;hydrogen sulfate;octadecanoate?
The InChIKey is HUVLARCHGGSNAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C18H30.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;;1-5(2,3)4/h2-17H2,1H3,(H,19,20);11,13-14,16-17H,2-10,12,15H2,1H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;dodecylbenzene;hydrogen sulfate;octadecanoate?
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate has a molecular weight of 672.97 g/mol, XLogP of 4.16, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecylbenzene;hydrogen sulfate;octadecanoate is sourced from PubChem (CID 67779751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).