azanium;1-tetradecoxytetradecane;sulfate

C28H62NO5S- — CID 5463960

IUPACazanium;1-tetradecoxytetradecane;sulfate
SMILESCCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+]
InChIInChI=1S/C28H58O.H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-28H2,1-2H3;1H3;(H2,1,2,3,4)/p-1
InChIKeyVDHGNXAHADQLKO-UHFFFAOYSA-M
MW524.87 g/mol
LogP9.44
Rot. Bonds26

About azanium;1-tetradecoxytetradecane;sulfate

azanium;1-tetradecoxytetradecane;sulfate (PubChem CID 5463960) has the molecular formula C28H62NO5S- and a molecular weight of 524.87 g/mol. Its IUPAC name is azanium;1-tetradecoxytetradecane;sulfate.

Molecular Properties

Compound Nameazanium;1-tetradecoxytetradecane;sulfate
PubChem CID5463960
Molecular FormulaC28H62NO5S-
Molecular Weight524.87 g/mol
Exact Mass524.44
IUPAC Nameazanium;1-tetradecoxytetradecane;sulfate
SMILESCCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+]
InChIInChI=1S/C28H58O.H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-28H2,1-2H3;1H3;(H2,1,2,3,4)/p-1
InChIKeyVDHGNXAHADQLKO-UHFFFAOYSA-M
XLogP9.44
TPSA125.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 azanium;1-tetradecoxytetradecane;sulfate?
The IUPAC name of azanium;1-tetradecoxytetradecane;sulfate (CID 5463960) is azanium;1-tetradecoxytetradecane;sulfate.
What is the SMILES notation for azanium;1-tetradecoxytetradecane;sulfate?
The canonical SMILES for azanium;1-tetradecoxytetradecane;sulfate is CCCCCCCCCCCCCCOCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+].
What is the InChIKey of azanium;1-tetradecoxytetradecane;sulfate?
The InChIKey is VDHGNXAHADQLKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58O.H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-28H2,1-2H3;1H3;(H2,1,2,3,4)/p-1.
What are the key properties of azanium;1-tetradecoxytetradecane;sulfate?
azanium;1-tetradecoxytetradecane;sulfate has a molecular weight of 524.87 g/mol, XLogP of 9.44, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;1-tetradecoxytetradecane;sulfate is sourced from PubChem (CID 5463960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).