1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

C29H33N5O8S2 — CID 118705507

IUPAC1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESC[n+]1cccc(COc2ccc(/C=N/N=C(/N)NO)cc2)c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H18N5O2.2C7H8O3S/c1-20-8-2-3-13(10-20)11-22-14-6-4-12(5-7-14)9-17-18-15(16)19-21;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,21H,11H2,1H3,(H3,16,18,19);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b17-9+;;
InChIKeyAWZJMJXSMRUMBQ-CECDQNOMSA-M
MW643.74 g/mol
LogP2.86
Rot. Bonds7

About 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (PubChem CID 118705507) has the molecular formula C29H33N5O8S2 and a molecular weight of 643.74 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
PubChem CID118705507
Molecular FormulaC29H33N5O8S2
Molecular Weight643.74 g/mol
Exact Mass643.18
IUPAC Name1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESC[n+]1cccc(COc2ccc(/C=N/N=C(/N)NO)cc2)c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H18N5O2.2C7H8O3S/c1-20-8-2-3-13(10-20)11-22-14-6-4-12(5-7-14)9-17-18-15(16)19-21;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,21H,11H2,1H3,(H3,16,18,19);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b17-9+;;
InChIKeyAWZJMJXSMRUMBQ-CECDQNOMSA-M
XLogP2.86
TPSA207.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The IUPAC name of 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (CID 118705507) is 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is C[n+]1cccc(COc2ccc(/C=N/N=C(/N)NO)cc2)c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The InChIKey is AWZJMJXSMRUMBQ-CECDQNOMSA-M. The full InChI is InChI=1S/C15H18N5O2.2C7H8O3S/c1-20-8-2-3-13(10-20)11-22-14-6-4-12(5-7-14)9-17-18-15(16)19-21;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-10,21H,11H2,1H3,(H3,16,18,19);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b17-9+;;.
What are the key properties of 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid has a molecular weight of 643.74 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methylideneamino]guanidine;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 118705507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).