azane;ethyl heptatriacontan-19-yl sulfate

C39H83NO4S — CID 175273797

IUPACazane;ethyl heptatriacontan-19-yl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)OCC.N
InChIInChI=1S/C39H80O4S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43-44(40,41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39H,4-38H2,1-3H3;1H3
InChIKeyUJBACVDNAFIACA-UHFFFAOYSA-N
MW662.16 g/mol
LogP14.12
Rot. Bonds38

About azane;ethyl heptatriacontan-19-yl sulfate

azane;ethyl heptatriacontan-19-yl sulfate (PubChem CID 175273797) has the molecular formula C39H83NO4S and a molecular weight of 662.16 g/mol. Its IUPAC name is azane;ethyl heptatriacontan-19-yl sulfate.

Molecular Properties

Compound Nameazane;ethyl heptatriacontan-19-yl sulfate
PubChem CID175273797
Molecular FormulaC39H83NO4S
Molecular Weight662.16 g/mol
Exact Mass661.60
IUPAC Nameazane;ethyl heptatriacontan-19-yl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)OCC.N
InChIInChI=1S/C39H80O4S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43-44(40,41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39H,4-38H2,1-3H3;1H3
InChIKeyUJBACVDNAFIACA-UHFFFAOYSA-N
XLogP14.12
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl hexadecan-4-yl sulfate
CID 174417730
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
sodium;ethyl octadecan-9-yloxy sulfate;hydride
CID 174994159
octadecan-9-yl sulfo sulfate
CID 154422856
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
sodium octadecan-5-yl sulfate
CID 172840129

Frequently Asked Questions

What is the IUPAC name of azane;ethyl heptatriacontan-19-yl sulfate?
The IUPAC name of azane;ethyl heptatriacontan-19-yl sulfate (CID 175273797) is azane;ethyl heptatriacontan-19-yl sulfate.
What is the SMILES notation for azane;ethyl heptatriacontan-19-yl sulfate?
The canonical SMILES for azane;ethyl heptatriacontan-19-yl sulfate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(=O)(=O)OCC.N.
What is the InChIKey of azane;ethyl heptatriacontan-19-yl sulfate?
The InChIKey is UJBACVDNAFIACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O4S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43-44(40,41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h39H,4-38H2,1-3H3;1H3.
What are the key properties of azane;ethyl heptatriacontan-19-yl sulfate?
azane;ethyl heptatriacontan-19-yl sulfate has a molecular weight of 662.16 g/mol, XLogP of 14.12, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl heptatriacontan-19-yl sulfate is sourced from PubChem (CID 175273797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).