2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid

C9H20N2O11S2 — CID 175160990

IUPAC2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid
SMILESN.NCc1ccc(C(O)C(O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO3.H3N.2H2O4S/c10-5-6-1-3-7(4-2-6)8(11)9(12)13;;2*1-5(2,3)4/h1-4,8-9,11-13H,5,10H2;1H3;2*(H2,1,2,3,4)
InChIKeyQRBBKGNHPYKMOB-UHFFFAOYSA-N
MW396.40 g/mol
LogP-1.65
Rot. Bonds3

About 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid

2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid (PubChem CID 175160990) has the molecular formula C9H20N2O11S2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid
PubChem CID175160990
Molecular FormulaC9H20N2O11S2
Molecular Weight396.40 g/mol
Exact Mass396.05
IUPAC Name2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid
SMILESN.NCc1ccc(C(O)C(O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO3.H3N.2H2O4S/c10-5-6-1-3-7(4-2-6)8(11)9(12)13;;2*1-5(2,3)4/h1-4,8-9,11-13H,5,10H2;1H3;2*(H2,1,2,3,4)
InChIKeyQRBBKGNHPYKMOB-UHFFFAOYSA-N
XLogP-1.65
TPSA270.91 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 5-1.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid?
The IUPAC name of 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid (CID 175160990) is 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid is N.NCc1ccc(C(O)C(O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid?
The InChIKey is QRBBKGNHPYKMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.H3N.2H2O4S/c10-5-6-1-3-7(4-2-6)8(11)9(12)13;;2*1-5(2,3)4/h1-4,8-9,11-13H,5,10H2;1H3;2*(H2,1,2,3,4).
What are the key properties of 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid?
2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid has a molecular weight of 396.40 g/mol, XLogP of -1.65, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]ethane-1,1,2-triol;azane;sulfuric acid is sourced from PubChem (CID 175160990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).