2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate

C16H37NO7S — CID 175173570

IUPAC2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate
SMILESCCC(N)C(O)(O)O.CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H26O4S.C4H11NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3(5)4(6,7)8/h2-12H2,1H3,(H,13,14,15);3,6-8H,2,5H2,1H3
InChIKeyYNNPKBJSZYSCHS-UHFFFAOYSA-N
MW387.54 g/mol
LogP2.08
Rot. Bonds14

About 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate

2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate (PubChem CID 175173570) has the molecular formula C16H37NO7S and a molecular weight of 387.54 g/mol. Its IUPAC name is 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate.

Molecular Properties

Compound Name2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate
PubChem CID175173570
Molecular FormulaC16H37NO7S
Molecular Weight387.54 g/mol
Exact Mass387.23
IUPAC Name2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate
SMILESCCC(N)C(O)(O)O.CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H26O4S.C4H11NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3(5)4(6,7)8/h2-12H2,1H3,(H,13,14,15);3,6-8H,2,5H2,1H3
InChIKeyYNNPKBJSZYSCHS-UHFFFAOYSA-N
XLogP2.08
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
tridecyl hydrogen sulfate;hydrate
CID 88668618
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135

Frequently Asked Questions

What is the IUPAC name of 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate?
The IUPAC name of 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate (CID 175173570) is 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate.
What is the SMILES notation for 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate?
The canonical SMILES for 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate is CCC(N)C(O)(O)O.CCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate?
The InChIKey is YNNPKBJSZYSCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C4H11NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3(5)4(6,7)8/h2-12H2,1H3,(H,13,14,15);3,6-8H,2,5H2,1H3.
What are the key properties of 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate?
2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate has a molecular weight of 387.54 g/mol, XLogP of 2.08, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutane-1,1,1-triol;dodecyl hydrogen sulfate is sourced from PubChem (CID 175173570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).