bis(3-methylaniline);sulfuric acid;dihydrate

C14H28N2O14S3 — CID 172789732

IUPACbis(3-methylaniline);sulfuric acid;dihydrate
SMILESCc1cccc(N)c1.Cc1cccc(N)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C7H9N.3H2O4S.2H2O/c2*1-6-3-2-4-7(8)5-6;3*1-5(2,3)4;;/h2*2-5H,8H2,1H3;3*(H2,1,2,3,4);2*1H2
InChIKeyPJWDOKOIVGPKDM-UHFFFAOYSA-N
MW544.58 g/mol
LogP-0.45
Rot. Bonds

About bis(3-methylaniline);sulfuric acid;dihydrate

bis(3-methylaniline);sulfuric acid;dihydrate (PubChem CID 172789732) has the molecular formula C14H28N2O14S3 and a molecular weight of 544.58 g/mol. Its IUPAC name is bis(3-methylaniline);sulfuric acid;dihydrate.

Molecular Properties

Compound Namebis(3-methylaniline);sulfuric acid;dihydrate
PubChem CID172789732
Molecular FormulaC14H28N2O14S3
Molecular Weight544.58 g/mol
Exact Mass544.07
IUPAC Namebis(3-methylaniline);sulfuric acid;dihydrate
SMILESCc1cccc(N)c1.Cc1cccc(N)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C7H9N.3H2O4S.2H2O/c2*1-6-3-2-4-7(8)5-6;3*1-5(2,3)4;;/h2*2-5H,8H2,1H3;3*(H2,1,2,3,4);2*1H2
InChIKeyPJWDOKOIVGPKDM-UHFFFAOYSA-N
XLogP-0.45
TPSA338.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 5-0.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylaniline);sulfuric acid;dihydrate?
The IUPAC name of bis(3-methylaniline);sulfuric acid;dihydrate (CID 172789732) is bis(3-methylaniline);sulfuric acid;dihydrate.
What is the SMILES notation for bis(3-methylaniline);sulfuric acid;dihydrate?
The canonical SMILES for bis(3-methylaniline);sulfuric acid;dihydrate is Cc1cccc(N)c1.Cc1cccc(N)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(3-methylaniline);sulfuric acid;dihydrate?
The InChIKey is PJWDOKOIVGPKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N.3H2O4S.2H2O/c2*1-6-3-2-4-7(8)5-6;3*1-5(2,3)4;;/h2*2-5H,8H2,1H3;3*(H2,1,2,3,4);2*1H2.
What are the key properties of bis(3-methylaniline);sulfuric acid;dihydrate?
bis(3-methylaniline);sulfuric acid;dihydrate has a molecular weight of 544.58 g/mol, XLogP of -0.45, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylaniline);sulfuric acid;dihydrate is sourced from PubChem (CID 172789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).