[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid

C37H75NO9S — CID 175131205

IUPAC[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)(NCC(C)O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H73NO5.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)42-37(4,38-33-34(3)39)43-36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h34,38-39H,5-33H2,1-4H3;(H2,1,2,3,4)
InChIKeyDUCICCCXFAPQHR-UHFFFAOYSA-N
MW710.07 g/mol
LogP10.03
Rot. Bonds33

About [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid

[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid (PubChem CID 175131205) has the molecular formula C37H75NO9S and a molecular weight of 710.07 g/mol. Its IUPAC name is [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid.

Molecular Properties

Compound Name[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid
PubChem CID175131205
Molecular FormulaC37H75NO9S
Molecular Weight710.07 g/mol
Exact Mass709.52
IUPAC Name[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)(NCC(C)O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C37H73NO5.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)42-37(4,38-33-34(3)39)43-36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h34,38-39H,5-33H2,1-4H3;(H2,1,2,3,4)
InChIKeyDUCICCCXFAPQHR-UHFFFAOYSA-N
XLogP10.03
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.07
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
CID 87170319
2-dodecanoyloxypropane-2-sulfonic acid
CID 141350356
1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl octacosanoate
CID 174872722
tert-butyl octanoate;oxalic acid
CID 175523196
2,3,4-trimethylpentan-2-yl decanoate
CID 593129
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
heptane;propan-2-ol;sulfuric acid
CID 87329461
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260

Frequently Asked Questions

What is the IUPAC name of [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid?
The IUPAC name of [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid (CID 175131205) is [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid.
What is the SMILES notation for [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid?
The canonical SMILES for [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid is CCCCCCCCCCCCCCCC(=O)OC(C)(NCC(C)O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid?
The InChIKey is DUCICCCXFAPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO5.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)42-37(4,38-33-34(3)39)43-36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h34,38-39H,5-33H2,1-4H3;(H2,1,2,3,4).
What are the key properties of [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid?
[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid has a molecular weight of 710.07 g/mol, XLogP of 10.03, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid is sourced from PubChem (CID 175131205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).