4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

C23H36N4O10S2 — CID 8813

IUPAC4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
InChIKeyYBVNFKZSMZGRAD-UHFFFAOYSA-N
MW592.69 g/mol
LogP0.62
Rot. Bonds14

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (PubChem CID 8813) has the molecular formula C23H36N4O10S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
PubChem CID8813
Molecular FormulaC23H36N4O10S2
Molecular Weight592.69 g/mol
Exact Mass592.19
IUPAC Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
InChIKeyYBVNFKZSMZGRAD-UHFFFAOYSA-N
XLogP0.62
TPSA267.40 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (CID 8813) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).
What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The InChIKey is YBVNFKZSMZGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6).
What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) has a molecular weight of 592.69 g/mol, XLogP of 0.62, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is sourced from PubChem (CID 8813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).