bis(2-N-methylbenzene-1,2-diamine);sulfuric acid

C14H26N4O12S3 — CID 157216525

IUPACbis(2-N-methylbenzene-1,2-diamine);sulfuric acid
SMILESCNc1ccccc1N.CNc1ccccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C7H10N2.3H2O4S/c2*1-9-7-5-3-2-4-6(7)8;3*1-5(2,3)4/h2*2-5,9H,8H2,1H3;3*(H2,1,2,3,4)
InChIKeyZVOMOQFAKWHJLI-UHFFFAOYSA-N
MW538.58 g/mol
LogP0.66
Rot. Bonds2

About bis(2-N-methylbenzene-1,2-diamine);sulfuric acid

bis(2-N-methylbenzene-1,2-diamine);sulfuric acid (PubChem CID 157216525) has the molecular formula C14H26N4O12S3 and a molecular weight of 538.58 g/mol. Its IUPAC name is bis(2-N-methylbenzene-1,2-diamine);sulfuric acid.

Molecular Properties

Compound Namebis(2-N-methylbenzene-1,2-diamine);sulfuric acid
PubChem CID157216525
Molecular FormulaC14H26N4O12S3
Molecular Weight538.58 g/mol
Exact Mass538.07
IUPAC Namebis(2-N-methylbenzene-1,2-diamine);sulfuric acid
SMILESCNc1ccccc1N.CNc1ccccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C7H10N2.3H2O4S/c2*1-9-7-5-3-2-4-6(7)8;3*1-5(2,3)4/h2*2-5,9H,8H2,1H3;3*(H2,1,2,3,4)
InChIKeyZVOMOQFAKWHJLI-UHFFFAOYSA-N
XLogP0.66
TPSA299.90 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 50.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-N-methylbenzene-1,2-diamine
CID 91146948
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N-(2-aminophenyl)methanesulfonamide;benzene-1,2-diamine;methanesulfonyl chloride
CID 158434444
2-(1-aminoethyl)aniline;sulfuric acid
CID 67830169
2-[(2-aminophenyl)sulfamoyl]propanoic acid
CID 61457996
benzene-1,2-diamine;N-methylmethanamine
CID 174458514
N-(2-aminophenyl)-1-phosphanylformamide;ethane
CID 90955856
methyl 2-[(2-aminophenyl)sulfamoyl]acetate
CID 14002853
1-amino-2-(diethylsulfamoylamino)benzene
CID 28783371
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
(2-aminoanilino) acetate
CID 168742101

Frequently Asked Questions

What is the IUPAC name of bis(2-N-methylbenzene-1,2-diamine);sulfuric acid?
The IUPAC name of bis(2-N-methylbenzene-1,2-diamine);sulfuric acid (CID 157216525) is bis(2-N-methylbenzene-1,2-diamine);sulfuric acid.
What is the SMILES notation for bis(2-N-methylbenzene-1,2-diamine);sulfuric acid?
The canonical SMILES for bis(2-N-methylbenzene-1,2-diamine);sulfuric acid is CNc1ccccc1N.CNc1ccccc1N.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(2-N-methylbenzene-1,2-diamine);sulfuric acid?
The InChIKey is ZVOMOQFAKWHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10N2.3H2O4S/c2*1-9-7-5-3-2-4-6(7)8;3*1-5(2,3)4/h2*2-5,9H,8H2,1H3;3*(H2,1,2,3,4).
What are the key properties of bis(2-N-methylbenzene-1,2-diamine);sulfuric acid?
bis(2-N-methylbenzene-1,2-diamine);sulfuric acid has a molecular weight of 538.58 g/mol, XLogP of 0.66, 2 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-N-methylbenzene-1,2-diamine);sulfuric acid is sourced from PubChem (CID 157216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).