4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid

C16H20N4O5S — CID 19072929

IUPAC4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(Oc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C14H14N4O.C2H6O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;3-1-2-7(4,5)6/h1-8H,(H3,15,16)(H3,17,18);3H,1-2H2,(H,4,5,6)
InChIKeyJCYHBAYBZRYGPC-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.91
Rot. Bonds6

About 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid

4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid (PubChem CID 19072929) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid
PubChem CID19072929
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(Oc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C14H14N4O.C2H6O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;3-1-2-7(4,5)6/h1-8H,(H3,15,16)(H3,17,18);3H,1-2H2,(H,4,5,6)
InChIKeyJCYHBAYBZRYGPC-UHFFFAOYSA-N
XLogP0.91
TPSA183.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The IUPAC name of 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid (CID 19072929) is 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The canonical SMILES for 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid is O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(Oc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The InChIKey is JCYHBAYBZRYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O.C2H6O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;3-1-2-7(4,5)6/h1-8H,(H3,15,16)(H3,17,18);3H,1-2H2,(H,4,5,6).
What are the key properties of 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid?
4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid has a molecular weight of 380.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 19072929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).