azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate

C13H31NNa2O11S2 — CID 161022103

IUPACazanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O=C([O-])O.O=S(=O)([O-])[O-].[NH4+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.CH2O3.H3N.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2-1(3)4;;;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);(H2,2,3,4);1H3;;;(H2,1,2,3,4)/q;;;2*+1;/p-2
InChIKeySIHSSFCINDIROI-UHFFFAOYSA-L
MW487.50 g/mol
LogP-4.34
Rot. Bonds12

About azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate

azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate (PubChem CID 161022103) has the molecular formula C13H31NNa2O11S2 and a molecular weight of 487.50 g/mol. Its IUPAC name is azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate.

Molecular Properties

Compound Nameazanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate
PubChem CID161022103
Molecular FormulaC13H31NNa2O11S2
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Nameazanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.O=C([O-])O.O=S(=O)([O-])[O-].[NH4+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.CH2O3.H3N.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2-1(3)4;;;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);(H2,2,3,4);1H3;;;(H2,1,2,3,4)/q;;;2*+1;/p-2
InChIKeySIHSSFCINDIROI-UHFFFAOYSA-L
XLogP-4.34
TPSA240.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 5-4.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate?
The IUPAC name of azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate (CID 161022103) is azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate.
What is the SMILES notation for azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate?
The canonical SMILES for azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate is CCCCCCCCCCCCOS(=O)(=O)O.O=C([O-])O.O=S(=O)([O-])[O-].[NH4+].[Na+].[Na+].
What is the InChIKey of azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate?
The InChIKey is SIHSSFCINDIROI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O4S.CH2O3.H3N.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2-1(3)4;;;;1-5(2,3)4/h2-12H2,1H3,(H,13,14,15);(H2,2,3,4);1H3;;;(H2,1,2,3,4)/q;;;2*+1;/p-2.
What are the key properties of azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate?
azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate has a molecular weight of 487.50 g/mol, XLogP of -4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate is sourced from PubChem (CID 161022103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).