hydrogen sulfate;9-octylheptadecan-9-ylazanium

C25H55NO4S — CID 87198651

IUPAChydrogen sulfate;9-octylheptadecan-9-ylazanium
SMILESCCCCCCCCC([NH3+])(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C25H53N.H2O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h4-24,26H2,1-3H3;(H2,1,2,3,4)
InChIKeyMUKCQYSWXKZIBW-UHFFFAOYSA-N
MW465.79 g/mol
LogP7.22
Rot. Bonds21

About hydrogen sulfate;9-octylheptadecan-9-ylazanium

hydrogen sulfate;9-octylheptadecan-9-ylazanium (PubChem CID 87198651) has the molecular formula C25H55NO4S and a molecular weight of 465.79 g/mol. Its IUPAC name is hydrogen sulfate;9-octylheptadecan-9-ylazanium.

Molecular Properties

Compound Namehydrogen sulfate;9-octylheptadecan-9-ylazanium
PubChem CID87198651
Molecular FormulaC25H55NO4S
Molecular Weight465.79 g/mol
Exact Mass465.39
IUPAC Namehydrogen sulfate;9-octylheptadecan-9-ylazanium
SMILESCCCCCCCCC([NH3+])(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])O
InChIInChI=1S/C25H53N.H2O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h4-24,26H2,1-3H3;(H2,1,2,3,4)
InChIKeyMUKCQYSWXKZIBW-UHFFFAOYSA-N
XLogP7.22
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;9-octylheptadecan-9-ylazanium?
The IUPAC name of hydrogen sulfate;9-octylheptadecan-9-ylazanium (CID 87198651) is hydrogen sulfate;9-octylheptadecan-9-ylazanium.
What is the SMILES notation for hydrogen sulfate;9-octylheptadecan-9-ylazanium?
The canonical SMILES for hydrogen sulfate;9-octylheptadecan-9-ylazanium is CCCCCCCCC([NH3+])(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;9-octylheptadecan-9-ylazanium?
The InChIKey is MUKCQYSWXKZIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.H2O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5(2,3)4/h4-24,26H2,1-3H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;9-octylheptadecan-9-ylazanium?
hydrogen sulfate;9-octylheptadecan-9-ylazanium has a molecular weight of 465.79 g/mol, XLogP of 7.22, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;9-octylheptadecan-9-ylazanium is sourced from PubChem (CID 87198651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).