1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid

C15H24N6O4S — CID 19357418

IUPAC1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
SMILESNc1ccc(NCCCNc2ccc(N)cc2N)c(N)c1.O=S(=O)(O)O
InChIInChI=1S/C15H22N6.H2O4S/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5(2,3)4/h2-5,8-9,20-21H,1,6-7,16-19H2;(H2,1,2,3,4)
InChIKeyBWKHJDHBLVDCRB-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.28
Rot. Bonds6

About 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid

1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid (PubChem CID 19357418) has the molecular formula C15H24N6O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid.

Molecular Properties

Compound Name1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
PubChem CID19357418
Molecular FormulaC15H24N6O4S
Molecular Weight384.46 g/mol
Exact Mass384.16
IUPAC Name1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid
SMILESNc1ccc(NCCCNc2ccc(N)cc2N)c(N)c1.O=S(=O)(O)O
InChIInChI=1S/C15H22N6.H2O4S/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5(2,3)4/h2-5,8-9,20-21H,1,6-7,16-19H2;(H2,1,2,3,4)
InChIKeyBWKHJDHBLVDCRB-UHFFFAOYSA-N
XLogP1.28
TPSA202.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 51.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-diaminoanilino)hexan-1-ol
CID 143590092
1-N-[4-(methylamino)butyl]benzene-1,2,4-triamine
CID 164917837
5-amino-2-(5-aminopentylamino)benzenesulfonic acid
CID 54305899
2-(4-amino-2-chloroanilino)ethanol;sulfuric acid
CID 70564055
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
CID 21285173
2-(2,4-diaminoanilino)ethyl-trimethylazanium
CID 90023471
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369
N-[3-(4-amino-2-bromoanilino)propyl]methanesulfonamide
CID 106333784
5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
3-(4-amino-2-iodoanilino)propane-1-sulfonamide
CID 66093146
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid?
The IUPAC name of 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid (CID 19357418) is 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid.
What is the SMILES notation for 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid?
The canonical SMILES for 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid is Nc1ccc(NCCCNc2ccc(N)cc2N)c(N)c1.O=S(=O)(O)O.
What is the InChIKey of 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid?
The InChIKey is BWKHJDHBLVDCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.H2O4S/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5(2,3)4/h2-5,8-9,20-21H,1,6-7,16-19H2;(H2,1,2,3,4).
What are the key properties of 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid?
1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid has a molecular weight of 384.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(2,4-diaminoanilino)propyl]benzene-1,2,4-triamine;sulfuric acid is sourced from PubChem (CID 19357418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).