17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate

C50H105NO5S — CID 141223563

IUPAC17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate
SMILESCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.COOS(=O)(=O)[O-]
InChIInChI=1S/C49H101N.CH4O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6-7(2,3)4/h4-48,50H2,1-3H3;1H3,(H,2,3,4)
InChIKeyMVFBVSWZJNZEFF-UHFFFAOYSA-N
MW832.46 g/mol
LogP16.61
Rot. Bonds47

About 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate

17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate (PubChem CID 141223563) has the molecular formula C50H105NO5S and a molecular weight of 832.46 g/mol. Its IUPAC name is 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate.

Molecular Properties

Compound Name17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate
PubChem CID141223563
Molecular FormulaC50H105NO5S
Molecular Weight832.46 g/mol
Exact Mass831.77
IUPAC Name17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate
SMILESCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.COOS(=O)(=O)[O-]
InChIInChI=1S/C49H101N.CH4O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6-7(2,3)4/h4-48,50H2,1-3H3;1H3,(H,2,3,4)
InChIKeyMVFBVSWZJNZEFF-UHFFFAOYSA-N
XLogP16.61
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.46
LogP ≤ 516.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate?
The IUPAC name of 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate (CID 141223563) is 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate.
What is the SMILES notation for 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate?
The canonical SMILES for 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate is CCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.COOS(=O)(=O)[O-].
What is the InChIKey of 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate?
The InChIKey is MVFBVSWZJNZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101N.CH4O5S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49(50,47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-5-6-7(2,3)4/h4-48,50H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate?
17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate has a molecular weight of 832.46 g/mol, XLogP of 16.61, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hexadecyltritriacontan-17-ylazanium;methoxy sulfate is sourced from PubChem (CID 141223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).