N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

C32H40N6O7S2 — CID 118705532

IUPACN'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cn1cc[n+](C)c1COc1ccc(/C=N/N=C(/N)N2CCCC2)cc1
InChIInChI=1S/C18H25N6O.2C7H8O3S/c1-22-11-12-23(2)17(22)14-25-16-7-5-15(6-8-16)13-20-21-18(19)24-9-3-4-10-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,19,21);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b20-13+;;
InChIKeyHQYAJBXKTUXGNI-KMLWPLPUSA-M
MW684.84 g/mol
LogP3.31
Rot. Bonds7

About N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (PubChem CID 118705532) has the molecular formula C32H40N6O7S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
PubChem CID118705532
Molecular FormulaC32H40N6O7S2
Molecular Weight684.84 g/mol
Exact Mass684.24
IUPAC NameN'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cn1cc[n+](C)c1COc1ccc(/C=N/N=C(/N)N2CCCC2)cc1
InChIInChI=1S/C18H25N6O.2C7H8O3S/c1-22-11-12-23(2)17(22)14-25-16-7-5-15(6-8-16)13-20-21-18(19)24-9-3-4-10-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,19,21);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b20-13+;;
InChIKeyHQYAJBXKTUXGNI-KMLWPLPUSA-M
XLogP3.31
TPSA183.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
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 N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The IUPAC name of N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (CID 118705532) is N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.
What is the SMILES notation for N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The canonical SMILES for N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cn1cc[n+](C)c1COc1ccc(/C=N/N=C(/N)N2CCCC2)cc1.
What is the InChIKey of N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The InChIKey is HQYAJBXKTUXGNI-KMLWPLPUSA-M. The full InChI is InChI=1S/C18H25N6O.2C7H8O3S/c1-22-11-12-23(2)17(22)14-25-16-7-5-15(6-8-16)13-20-21-18(19)24-9-3-4-10-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H2,19,21);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b20-13+;;.
What are the key properties of N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid has a molecular weight of 684.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 118705532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).