[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate

C43H87NO9S — CID 173075565

IUPAC[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C42H83NO5.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h44H,3-39,43H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYPWFETLAQDHRFQ-UHFFFAOYSA-N
MW794.23 g/mol
LogP11.50
Rot. Bonds40

About [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate

[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate (PubChem CID 173075565) has the molecular formula C43H87NO9S and a molecular weight of 794.23 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
PubChem CID173075565
Molecular FormulaC43H87NO9S
Molecular Weight794.23 g/mol
Exact Mass793.61
IUPAC Name[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C42H83NO5.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h44H,3-39,43H2,1-2H3;1H3,(H,2,3,4)
InChIKeyYPWFETLAQDHRFQ-UHFFFAOYSA-N
XLogP11.50
TPSA162.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.23
LogP ≤ 511.50
H-Bond Donors ≤ 53
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'}

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Related Compounds

[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
CID 173271894
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate
CID 146315007
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
CID 87103074
2-triacontanoyloxyethanesulfonic acid
CID 134380222
2-methoxyethyl octanoate
CID 14009347
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate?
The IUPAC name of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate (CID 173075565) is [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate?
The canonical SMILES for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate is CCCCCCCCCCCCCCCCCC(=O)OCCC(N)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate?
The InChIKey is YPWFETLAQDHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)47-37-35-42(43,39-44)36-38-48-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h44H,3-39,43H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate?
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate has a molecular weight of 794.23 g/mol, XLogP of 11.50, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate is sourced from PubChem (CID 173075565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).