4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C12H16N6O6S2 — CID 88584275

IUPAC4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESNCc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H16N6O6S2/c13-7-10-16-11(14-5-6-25(19,20)21)18-12(17-10)15-8-1-3-9(4-2-8)26(22,23)24/h1-4H,5-7,13H2,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18)
InChIKeyJAVZWGXWPZNQBH-UHFFFAOYSA-N
MW404.43 g/mol
LogP-0.38
Rot. Bonds8

About 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 88584275) has the molecular formula C12H16N6O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID88584275
Molecular FormulaC12H16N6O6S2
Molecular Weight404.43 g/mol
Exact Mass404.06
IUPAC Name4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESNCc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H16N6O6S2/c13-7-10-16-11(14-5-6-25(19,20)21)18-12(17-10)15-8-1-3-9(4-2-8)26(22,23)24/h1-4H,5-7,13H2,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18)
InChIKeyJAVZWGXWPZNQBH-UHFFFAOYSA-N
XLogP-0.38
TPSA197.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 144569056
5-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 59787572
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 59787566
6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane
CID 143554824
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
6,13-dichloro-10-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
CID 163804373
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
CID 173062816
CID 173062816

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 88584275) is 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is NCc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is JAVZWGXWPZNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O6S2/c13-7-10-16-11(14-5-6-25(19,20)21)18-12(17-10)15-8-1-3-9(4-2-8)26(22,23)24/h1-4H,5-7,13H2,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18).
What are the key properties of 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 404.43 g/mol, XLogP of -0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 88584275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).