2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate

C31H59NO6S — CID 157010667

IUPAC2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2.C12H26O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-12,21-22H,2-8,13-16,20H2,1H3;2-12H2,1H3,(H,13,14,15)
InChIKeyXTLZVNMZICNQBB-UHFFFAOYSA-N
MW573.88 g/mol
LogP6.93
Rot. Bonds24

About 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate

2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate (PubChem CID 157010667) has the molecular formula C31H59NO6S and a molecular weight of 573.88 g/mol. Its IUPAC name is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate.

Molecular Properties

Compound Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate
PubChem CID157010667
Molecular FormulaC31H59NO6S
Molecular Weight573.88 g/mol
Exact Mass573.41
IUPAC Name2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H33NO2.C12H26O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-12,21-22H,2-8,13-16,20H2,1H3;2-12H2,1H3,(H,13,14,15)
InChIKeyXTLZVNMZICNQBB-UHFFFAOYSA-N
XLogP6.93
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.88
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate?
The IUPAC name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate (CID 157010667) is 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate.
What is the SMILES notation for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate?
The canonical SMILES for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate?
The InChIKey is XTLZVNMZICNQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2.C12H26O4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-12,21-22H,2-8,13-16,20H2,1H3;2-12H2,1H3,(H,13,14,15).
What are the key properties of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate?
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate has a molecular weight of 573.88 g/mol, XLogP of 6.93, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;dodecyl hydrogen sulfate is sourced from PubChem (CID 157010667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).