5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C15H19N7O7S — CID 59787572

IUPAC5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESNCCNc1nc(NCCS(=O)(=O)O)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C15H19N7O7S/c16-1-2-17-13-20-14(18-3-4-30(27,28)29)22-15(21-13)19-10-6-8(11(23)24)5-9(7-10)12(25)26/h5-7H,1-4,16H2,(H,23,24)(H,25,26)(H,27,28,29)(H3,17,18,19,20,21,22)
InChIKeyPTTPSIWYKRJUBP-UHFFFAOYSA-N
MW441.43 g/mol
LogP-0.32
Rot. Bonds11

About 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 59787572) has the molecular formula C15H19N7O7S and a molecular weight of 441.43 g/mol. Its IUPAC name is 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID59787572
Molecular FormulaC15H19N7O7S
Molecular Weight441.43 g/mol
Exact Mass441.11
IUPAC Name5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESNCCNc1nc(NCCS(=O)(=O)O)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C15H19N7O7S/c16-1-2-17-13-20-14(18-3-4-30(27,28)29)22-15(21-13)19-10-6-8(11(23)24)5-9(7-10)12(25)26/h5-7H,1-4,16H2,(H,23,24)(H,25,26)(H,27,28,29)(H3,17,18,19,20,21,22)
InChIKeyPTTPSIWYKRJUBP-UHFFFAOYSA-N
XLogP-0.32
TPSA229.75 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500441.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 59787572) is 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is NCCNc1nc(NCCS(=O)(=O)O)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1.
What is the InChIKey of 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is PTTPSIWYKRJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O7S/c16-1-2-17-13-20-14(18-3-4-30(27,28)29)22-15(21-13)19-10-6-8(11(23)24)5-9(7-10)12(25)26/h5-7H,1-4,16H2,(H,23,24)(H,25,26)(H,27,28,29)(H3,17,18,19,20,21,22).
What are the key properties of 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 441.43 g/mol, XLogP of -0.32, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59787572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).