2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid

C11H23N5O6S — CID 175014264

IUPAC2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
SMILESCNCC(O)c1ccc(O)c(O)c1.CS(=O)(=O)O.NN=C(N)N
InChIInChI=1S/C9H13NO3.CH6N4.CH4O3S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)5-4;1-5(2,3)4/h2-4,9-13H,5H2,1H3;4H2,(H4,2,3,5);1H3,(H,2,3,4)
InChIKeyNBXCNGCEGRYXOS-UHFFFAOYSA-N
MW353.40 g/mol
LogP-2.01
Rot. Bonds3

About 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid

2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid (PubChem CID 175014264) has the molecular formula C11H23N5O6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid.

Molecular Properties

Compound Name2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
PubChem CID175014264
Molecular FormulaC11H23N5O6S
Molecular Weight353.40 g/mol
Exact Mass353.14
IUPAC Name2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
SMILESCNCC(O)c1ccc(O)c(O)c1.CS(=O)(=O)O.NN=C(N)N
InChIInChI=1S/C9H13NO3.CH6N4.CH4O3S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)5-4;1-5(2,3)4/h2-4,9-13H,5H2,1H3;4H2,(H4,2,3,5);1H3,(H,2,3,4)
InChIKeyNBXCNGCEGRYXOS-UHFFFAOYSA-N
XLogP-2.01
TPSA217.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 67465587
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480

Frequently Asked Questions

What is the IUPAC name of 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid?
The IUPAC name of 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid (CID 175014264) is 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid.
What is the SMILES notation for 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid?
The canonical SMILES for 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid is CNCC(O)c1ccc(O)c(O)c1.CS(=O)(=O)O.NN=C(N)N.
What is the InChIKey of 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid?
The InChIKey is NBXCNGCEGRYXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.CH6N4.CH4O3S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(3)5-4;1-5(2,3)4/h2-4,9-13H,5H2,1H3;4H2,(H4,2,3,5);1H3,(H,2,3,4).
What are the key properties of 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid?
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid has a molecular weight of 353.40 g/mol, XLogP of -2.01, 3 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid is sourced from PubChem (CID 175014264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).