3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

C21H30Br2N4O10S2 — CID 23367669

About 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (PubChem CID 23367669) has the molecular formula C21H30Br2N4O10S2 and a molecular weight of 722.43 g/mol. Its IUPAC name is 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).

Molecular Properties

• Compound Name: 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
• PubChem CID: 23367669
• Molecular Formula: C21H30Br2N4O10S2
• Molecular Weight: 722.43 g/mol
• Exact Mass: 719.98
• IUPAC Name: 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
• SMILES: O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1cccc(Br)c1OCCCOc1c(Br)cccc1/C(N)=N/[H]
• InChI: InChI=1S/C17H18Br2N4O2.2C2H6O4S/c18-12-6-1-4-10(16(20)21)14(12)24-8-3-9-25-15-11(17(22)23)5-2-7-13(15)19;2*3-1-2-7(4,5)6/h1-2,4-7H,3,8-9H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
• InChIKey: CFOHXWOFYZKWQB-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 267.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.43
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?

The IUPAC name of 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (CID 23367669) is 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).

What is the SMILES notation for 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?

The canonical SMILES for 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1cccc(Br)c1OCCCOc1c(Br)cccc1/C(N)=N/[H].

What is the InChIKey of 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?

The InChIKey is CFOHXWOFYZKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N4O2.2C2H6O4S/c18-12-6-1-4-10(16(20)21)14(12)24-8-3-9-25-15-11(17(22)23)5-2-7-13(15)19;2*3-1-2-7(4,5)6/h1-2,4-7H,3,8-9H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6).

What are the key properties of 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?

3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) has a molecular weight of 722.43 g/mol, XLogP of 1.36, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is sourced from PubChem (CID 23367669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).