hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol

C6H12N2O5S — CID 176903750

IUPAChydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
SMILESO=S(=O)([O-])O.OCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H10N2O.H2O4S/c9-5-1-3-8-4-2-7-6-8;1-5(2,3)4/h2,4,6,9H,1,3,5H2;(H2,1,2,3,4)
InChIKeyPIKOJNFJGGPGIO-UHFFFAOYSA-N
MW224.24 g/mol
LogP-1.31
Rot. Bonds3

About hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol

hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol (PubChem CID 176903750) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol.

Molecular Properties

Compound Namehydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
PubChem CID176903750
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Namehydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
SMILESO=S(=O)([O-])O.OCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H10N2O.H2O4S/c9-5-1-3-8-4-2-7-6-8;1-5(2,3)4/h2,4,6,9H,1,3,5H2;(H2,1,2,3,4)
InChIKeyPIKOJNFJGGPGIO-UHFFFAOYSA-N
XLogP-1.31
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol 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 hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol?
The IUPAC name of hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol (CID 176903750) is hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol.
What is the SMILES notation for hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol?
The canonical SMILES for hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol is O=S(=O)([O-])O.OCCC[n+]1cc[nH]c1.
What is the InChIKey of hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol?
The InChIKey is PIKOJNFJGGPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.H2O4S/c9-5-1-3-8-4-2-7-6-8;1-5(2,3)4/h2,4,6,9H,1,3,5H2;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol?
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol has a molecular weight of 224.24 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol is sourced from PubChem (CID 176903750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).