4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate

C12H25N3O5S — CID 70407721

IUPAC4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
SMILESCCN(CC)c1ccc(N)c(N(C)C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C12H21N3.H2O4S.H2O/c1-5-15(6-2)10-7-8-11(13)12(9-10)14(3)4;1-5(2,3)4;/h7-9H,5-6,13H2,1-4H3;(H2,1,2,3,4);1H2
InChIKeyJCJRVDVGBXPXMY-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.70
Rot. Bonds4

About 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate

4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate (PubChem CID 70407721) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
PubChem CID70407721
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
SMILESCCN(CC)c1ccc(N)c(N(C)C)c1.O.O=S(=O)(O)O
InChIInChI=1S/C12H21N3.H2O4S.H2O/c1-5-15(6-2)10-7-8-11(13)12(9-10)14(3)4;1-5(2,3)4;/h7-9H,5-6,13H2,1-4H3;(H2,1,2,3,4);1H2
InChIKeyJCJRVDVGBXPXMY-UHFFFAOYSA-N
XLogP0.70
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate?
The IUPAC name of 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate (CID 70407721) is 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate.
What is the SMILES notation for 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate?
The canonical SMILES for 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate is CCN(CC)c1ccc(N)c(N(C)C)c1.O.O=S(=O)(O)O.
What is the InChIKey of 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate?
The InChIKey is JCJRVDVGBXPXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.H2O4S.H2O/c1-5-15(6-2)10-7-8-11(13)12(9-10)14(3)4;1-5(2,3)4;/h7-9H,5-6,13H2,1-4H3;(H2,1,2,3,4);1H2.
What are the key properties of 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate?
4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate has a molecular weight of 323.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate is sourced from PubChem (CID 70407721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).