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

C33H39N5O7S2 — CID 118705520

IUPAC4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
SMILESC[n+]1ccc(COc2ccc(/C=N/N=C(/N)N3CCCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H24N5O.2C7H8O3S/c1-23-12-8-17(9-13-23)15-25-18-6-4-16(5-7-18)14-21-22-19(20)24-10-2-3-11-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,20,22);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b21-14+;;
InChIKeyXUHDRTHPWYZZRT-NZYGGCLTSA-M
MW681.84 g/mol
LogP3.98
Rot. Bonds7

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

4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide (PubChem CID 118705520) has the molecular formula C33H39N5O7S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
PubChem CID118705520
Molecular FormulaC33H39N5O7S2
Molecular Weight681.84 g/mol
Exact Mass681.23
IUPAC Name4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
SMILESC[n+]1ccc(COc2ccc(/C=N/N=C(/N)N3CCCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H24N5O.2C7H8O3S/c1-23-12-8-17(9-13-23)15-25-18-6-4-16(5-7-18)14-21-22-19(20)24-10-2-3-11-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,20,22);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b21-14+;;
InChIKeyXUHDRTHPWYZZRT-NZYGGCLTSA-M
XLogP3.98
TPSA178.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The IUPAC name of 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide (CID 118705520) is 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The canonical SMILES for 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide is C[n+]1ccc(COc2ccc(/C=N/N=C(/N)N3CCCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
The InChIKey is XUHDRTHPWYZZRT-NZYGGCLTSA-M. The full InChI is InChI=1S/C19H24N5O.2C7H8O3S/c1-23-12-8-17(9-13-23)15-25-18-6-4-16(5-7-18)14-21-22-19(20)24-10-2-3-11-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-9,12-14H,2-3,10-11,15H2,1H3,(H2,20,22);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b21-14+;;.
What are the key properties of 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide?
4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide has a molecular weight of 681.84 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(1-methylpyridin-1-ium-4-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 118705520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).