1-aminoethane-1,2-diol;dodecyl hydrogen sulfate

C14H33NO6S — CID 87302061

IUPAC1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.NC(O)CO
InChIInChI=1S/C12H26O4S.C2H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-2(5)1-4/h2-12H2,1H3,(H,13,14,15);2,4-5H,1,3H2
InChIKeyBNYXLAVMBVJYAY-UHFFFAOYSA-N
MW343.49 g/mol
LogP1.98
Rot. Bonds13

About 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate

1-aminoethane-1,2-diol;dodecyl hydrogen sulfate (PubChem CID 87302061) has the molecular formula C14H33NO6S and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate.

Molecular Properties

Compound Name1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
PubChem CID87302061
Molecular FormulaC14H33NO6S
Molecular Weight343.49 g/mol
Exact Mass343.20
IUPAC Name1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.NC(O)CO
InChIInChI=1S/C12H26O4S.C2H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-2(5)1-4/h2-12H2,1H3,(H,13,14,15);2,4-5H,1,3H2
InChIKeyBNYXLAVMBVJYAY-UHFFFAOYSA-N
XLogP1.98
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-aminopropan-1-ol;dodecyl hydrogen sulfate
CID 175192764
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
tridecyl hydrogen sulfate;hydrate
CID 88668618
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
4-aminododecyl hydrogen sulfate
CID 160778086

Frequently Asked Questions

What is the IUPAC name of 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate?
The IUPAC name of 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate (CID 87302061) is 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate.
What is the SMILES notation for 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate?
The canonical SMILES for 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.NC(O)CO.
What is the InChIKey of 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate?
The InChIKey is BNYXLAVMBVJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C2H7NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-2(5)1-4/h2-12H2,1H3,(H,13,14,15);2,4-5H,1,3H2.
What are the key properties of 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate?
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate has a molecular weight of 343.49 g/mol, XLogP of 1.98, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethane-1,2-diol;dodecyl hydrogen sulfate is sourced from PubChem (CID 87302061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).