19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate

C40H82O5S — CID 141017866

IUPAC19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O
InChIInChI=1S/C40H82O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39(3)41,45-46(42,43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39,41H,4-38H2,1-3H3,(H,42,43,44)
InChIKeyPEMLTKJAEIJIHT-UHFFFAOYSA-N
MW675.16 g/mol
LogP13.62
Rot. Bonds38

About 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate

19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate (PubChem CID 141017866) has the molecular formula C40H82O5S and a molecular weight of 675.16 g/mol. Its IUPAC name is 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate.

Molecular Properties

Compound Name19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
PubChem CID141017866
Molecular FormulaC40H82O5S
Molecular Weight675.16 g/mol
Exact Mass674.59
IUPAC Name19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O
InChIInChI=1S/C40H82O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39(3)41,45-46(42,43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39,41H,4-38H2,1-3H3,(H,42,43,44)
InChIKeyPEMLTKJAEIJIHT-UHFFFAOYSA-N
XLogP13.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.16
LogP ≤ 513.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
CID 141017859
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
1,1-diethoxydodecyl hydrogen sulfate
CID 22673001
heptane;propan-2-ol;sulfuric acid
CID 87329461
4,4-dimethyldecan-2-ol
CID 19931322
hexadecyl 2-hexyl-3-methyl-2-sulfooxytridecanoate
CID 18955105
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
13-dodecylpentacosan-13-yl acetate
CID 57064481

Frequently Asked Questions

What is the IUPAC name of 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate?
The IUPAC name of 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate (CID 141017866) is 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate.
What is the SMILES notation for 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate?
The canonical SMILES for 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(C)O)OS(=O)(=O)O.
What is the InChIKey of 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate?
The InChIKey is PEMLTKJAEIJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39(3)41,45-46(42,43)44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39,41H,4-38H2,1-3H3,(H,42,43,44).
What are the key properties of 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate?
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate has a molecular weight of 675.16 g/mol, XLogP of 13.62, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate is sourced from PubChem (CID 141017866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).