3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid

C11H21N5O6S4 — CID 59787575

IUPAC3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESNCCNc1nc(SCCCS(=O)(=O)O)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C11H21N5O6S4/c12-3-4-13-9-14-10(23-5-1-7-25(17,18)19)16-11(15-9)24-6-2-8-26(20,21)22/h1-8,12H2,(H,17,18,19)(H,20,21,22)(H,13,14,15,16)
InChIKeyZDASLCNNZIFNKU-UHFFFAOYSA-N
MW447.59 g/mol
LogP-0.02
Rot. Bonds13

About 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid

3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid (PubChem CID 59787575) has the molecular formula C11H21N5O6S4 and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
PubChem CID59787575
Molecular FormulaC11H21N5O6S4
Molecular Weight447.59 g/mol
Exact Mass447.04
IUPAC Name3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid
SMILESNCCNc1nc(SCCCS(=O)(=O)O)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C11H21N5O6S4/c12-3-4-13-9-14-10(23-5-1-7-25(17,18)19)16-11(15-9)24-6-2-8-26(20,21)22/h1-8,12H2,(H,17,18,19)(H,20,21,22)(H,13,14,15,16)
InChIKeyZDASLCNNZIFNKU-UHFFFAOYSA-N
XLogP-0.02
TPSA185.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid (CID 59787575) is 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid is NCCNc1nc(SCCCS(=O)(=O)O)nc(SCCCS(=O)(=O)O)n1.
What is the InChIKey of 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
The InChIKey is ZDASLCNNZIFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O6S4/c12-3-4-13-9-14-10(23-5-1-7-25(17,18)19)16-11(15-9)24-6-2-8-26(20,21)22/h1-8,12H2,(H,17,18,19)(H,20,21,22)(H,13,14,15,16).
What are the key properties of 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid?
3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid has a molecular weight of 447.59 g/mol, XLogP of -0.02, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethylamino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 59787575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).