3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid

C19H24Br2N4O6S — CID 11973

IUPAC3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)
InChIKeyBZACJASHKPPTKX-UHFFFAOYSA-N
MW596.30 g/mol
LogP2.49
Rot. Bonds10

About 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid

3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid (PubChem CID 11973) has the molecular formula C19H24Br2N4O6S and a molecular weight of 596.30 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
PubChem CID11973
Molecular FormulaC19H24Br2N4O6S
Molecular Weight596.30 g/mol
Exact Mass593.98
IUPAC Name3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)
InChIKeyBZACJASHKPPTKX-UHFFFAOYSA-N
XLogP2.49
TPSA192.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.30
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The IUPAC name of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid (CID 11973) is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The canonical SMILES for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid is O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
The InChIKey is BZACJASHKPPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N4O2.C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6).
What are the key properties of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid?
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid has a molecular weight of 596.30 g/mol, XLogP of 2.49, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 11973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).