4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

C24H38N4O10S2 — CID 3080571

IUPAC4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
InChIKeyNBVZMBLJRHUOJR-UHFFFAOYSA-N
MW606.72 g/mol
LogP1.01
Rot. Bonds15

About 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (PubChem CID 3080571) has the molecular formula C24H38N4O10S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).

Molecular Properties

Compound Name4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
PubChem CID3080571
Molecular FormulaC24H38N4O10S2
Molecular Weight606.72 g/mol
Exact Mass606.20
IUPAC Name4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
InChIKeyNBVZMBLJRHUOJR-UHFFFAOYSA-N
XLogP1.01
TPSA267.40 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 51.01
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-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The IUPAC name of 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (CID 3080571) is 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).
What is the SMILES notation for 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The canonical SMILES for 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The InChIKey is NBVZMBLJRHUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6).
What are the key properties of 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) has a molecular weight of 606.72 g/mol, XLogP of 1.01, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is sourced from PubChem (CID 3080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).