2,3-dimethyltridecan-2-ylazanium;methyl sulfate

C16H37NO4S — CID 139746520

IUPAC2,3-dimethyltridecan-2-ylazanium;methyl sulfate
SMILESCCCCCCCCCCC(C)C(C)(C)[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C15H33N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14(2)15(3,4)16;1-5-6(2,3)4/h14H,5-13,16H2,1-4H3;1H3,(H,2,3,4)
InChIKeyMOVAOKOVAQYYIO-UHFFFAOYSA-N
MW339.54 g/mol
LogP3.27
Rot. Bonds11

About 2,3-dimethyltridecan-2-ylazanium;methyl sulfate

2,3-dimethyltridecan-2-ylazanium;methyl sulfate (PubChem CID 139746520) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is 2,3-dimethyltridecan-2-ylazanium;methyl sulfate.

Molecular Properties

Compound Name2,3-dimethyltridecan-2-ylazanium;methyl sulfate
PubChem CID139746520
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Name2,3-dimethyltridecan-2-ylazanium;methyl sulfate
SMILESCCCCCCCCCCC(C)C(C)(C)[NH3+].COS(=O)(=O)[O-]
InChIInChI=1S/C15H33N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14(2)15(3,4)16;1-5-6(2,3)4/h14H,5-13,16H2,1-4H3;1H3,(H,2,3,4)
InChIKeyMOVAOKOVAQYYIO-UHFFFAOYSA-N
XLogP3.27
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 87198651
CID 87198651
CID 16205918
CID 16205918
CID 21149838
CID 21149838
CID 138397222
CID 138397222
CID 23129653
CID 23129653
CID 87406100
CID 87406100
CID 87406101
CID 87406101
CID 87627778
CID 87627778
CID 87710682
CID 87710682
CID 88110648
CID 88110648
CID 88512365
CID 88512365
CID 88512373
CID 88512373

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyltridecan-2-ylazanium;methyl sulfate?
The IUPAC name of 2,3-dimethyltridecan-2-ylazanium;methyl sulfate (CID 139746520) is 2,3-dimethyltridecan-2-ylazanium;methyl sulfate.
What is the SMILES notation for 2,3-dimethyltridecan-2-ylazanium;methyl sulfate?
The canonical SMILES for 2,3-dimethyltridecan-2-ylazanium;methyl sulfate is CCCCCCCCCCC(C)C(C)(C)[NH3+].COS(=O)(=O)[O-].
What is the InChIKey of 2,3-dimethyltridecan-2-ylazanium;methyl sulfate?
The InChIKey is MOVAOKOVAQYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14(2)15(3,4)16;1-5-6(2,3)4/h14H,5-13,16H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 2,3-dimethyltridecan-2-ylazanium;methyl sulfate?
2,3-dimethyltridecan-2-ylazanium;methyl sulfate has a molecular weight of 339.54 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyltridecan-2-ylazanium;methyl sulfate is sourced from PubChem (CID 139746520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).