1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid

C16H18N4O6S — CID 135571166

IUPAC1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(N)=[N+]([O-])/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N4O3.C7H8O3S/c10-9(11)13(14)12-4-6-1-2-7-8(3-6)16-5-15-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5,10-11H2;2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyCEQWRLPZWFFYMH-AQCBZIOHSA-N
MW394.41 g/mol
LogP0.77
Rot. Bonds3

About 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid

1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid (PubChem CID 135571166) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid
PubChem CID135571166
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(N)=[N+]([O-])/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N4O3.C7H8O3S/c10-9(11)13(14)12-4-6-1-2-7-8(3-6)16-5-15-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5,10-11H2;2-5H,1H3,(H,8,9,10)/b12-4+;
InChIKeyCEQWRLPZWFFYMH-AQCBZIOHSA-N
XLogP0.77
TPSA163.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
1-hydroxy-2-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]guanidine;4-methylbenzenesulfonic acid
CID 173057954
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1035452
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
4-methylbenzenesulfonic acid
CID 157221593
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588923
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
CID 12062652
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid?
The IUPAC name of 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid (CID 135571166) is 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid?
The canonical SMILES for 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC(N)=[N+]([O-])/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid?
The InChIKey is CEQWRLPZWFFYMH-AQCBZIOHSA-N. The full InChI is InChI=1S/C9H10N4O3.C7H8O3S/c10-9(11)13(14)12-4-6-1-2-7-8(3-6)16-5-15-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,5,10-11H2;2-5H,1H3,(H,8,9,10)/b12-4+;.
What are the key properties of 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid?
1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 135571166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).