sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate

C18H40NNaO9S — CID 131739685

IUPACsodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate
SMILESCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].NC(CO)(CO)CO.[Na+]
InChIInChI=1S/C12H26O4S.C4H11NO3.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;5-4(1-6,2-7)3-8;1-2(3)4;/h2-12H2,1H3,(H,13,14,15);6-8H,1-3,5H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyQCTCLHSISGLHPP-UHFFFAOYSA-M
MW469.57 g/mol
LogP-1.86
Rot. Bonds15

About sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate

sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate (PubChem CID 131739685) has the molecular formula C18H40NNaO9S and a molecular weight of 469.57 g/mol. Its IUPAC name is sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate.

Molecular Properties

Compound Namesodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate
PubChem CID131739685
Molecular FormulaC18H40NNaO9S
Molecular Weight469.57 g/mol
Exact Mass469.23
IUPAC Namesodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate
SMILESCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].NC(CO)(CO)CO.[Na+]
InChIInChI=1S/C12H26O4S.C4H11NO3.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;5-4(1-6,2-7)3-8;1-2(3)4;/h2-12H2,1H3,(H,13,14,15);6-8H,1-3,5H2;1H3,(H,3,4);/q;;;+1/p-1
InChIKeyQCTCLHSISGLHPP-UHFFFAOYSA-M
XLogP-1.86
TPSA190.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
sodium;dodecyl sulfate;4-oxopentanoic acid
CID 175169701
aluminum;sodium;dodecyl sulfate
CID 160751560

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate?
The IUPAC name of sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate (CID 131739685) is sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate.
What is the SMILES notation for sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate?
The canonical SMILES for sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate is CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].NC(CO)(CO)CO.[Na+].
What is the InChIKey of sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate?
The InChIKey is QCTCLHSISGLHPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C4H11NO3.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;5-4(1-6,2-7)3-8;1-2(3)4;/h2-12H2,1H3,(H,13,14,15);6-8H,1-3,5H2;1H3,(H,3,4);/q;;;+1/p-1.
What are the key properties of sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate?
sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate has a molecular weight of 469.57 g/mol, XLogP of -1.86, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate is sourced from PubChem (CID 131739685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).