N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid

C18H25N3O5S — CID 173158555

IUPACN'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid
SMILESCOc1ccc(OC)c(CCC(N)=NN)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H17N3O2.C7H8O3S/c1-15-9-4-5-10(16-2)8(7-9)3-6-11(12)14-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6,13H2,1-2H3,(H2,12,14);2-5H,1H3,(H,8,9,10)
InChIKeyQTIROBKSSCECFS-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.11
Rot. Bonds6

About N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid

N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid (PubChem CID 173158555) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid
PubChem CID173158555
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid
SMILESCOc1ccc(OC)c(CCC(N)=NN)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H17N3O2.C7H8O3S/c1-15-9-4-5-10(16-2)8(7-9)3-6-11(12)14-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6,13H2,1-2H3,(H2,12,14);2-5H,1H3,(H,8,9,10)
InChIKeyQTIROBKSSCECFS-UHFFFAOYSA-N
XLogP2.11
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid?
The IUPAC name of N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid (CID 173158555) is N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid is COc1ccc(OC)c(CCC(N)=NN)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid?
The InChIKey is QTIROBKSSCECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C7H8O3S/c1-15-9-4-5-10(16-2)8(7-9)3-6-11(12)14-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7H,3,6,13H2,1-2H3,(H2,12,14);2-5H,1H3,(H,8,9,10).
What are the key properties of N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid?
N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid has a molecular weight of 395.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173158555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).