7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

C17H20N6O6S — CID 11719055

IUPAC7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(Nc3nc(NCCO)nc(NCCO)n3)cc2c1
InChIInChI=1S/C17H20N6O6S/c24-5-3-18-15-21-16(19-4-6-25)23-17(22-15)20-11-1-2-13-10(7-11)8-12(9-14(13)26)30(27,28)29/h1-2,7-9,24-26H,3-6H2,(H,27,28,29)(H3,18,19,20,21,22,23)
InChIKeySHLGGQGNSDUHPD-UHFFFAOYSA-N
MW436.45 g/mol
LogP0.53
Rot. Bonds9

About 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid

7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 11719055) has the molecular formula C17H20N6O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID11719055
Molecular FormulaC17H20N6O6S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC Name7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(Nc3nc(NCCO)nc(NCCO)n3)cc2c1
InChIInChI=1S/C17H20N6O6S/c24-5-3-18-15-21-16(19-4-6-25)23-17(22-15)20-11-1-2-13-10(7-11)8-12(9-14(13)26)30(27,28)29/h1-2,7-9,24-26H,3-6H2,(H,27,28,29)(H3,18,19,20,21,22,23)
InChIKeySHLGGQGNSDUHPD-UHFFFAOYSA-N
XLogP0.53
TPSA189.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.45
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid with MolForge

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Related Compounds

7-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 19422368
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
CID 87126465
CID 87126465
C.I. Fluorescent Brightener 85
CID 166600387
4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
CID 90429818
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362990
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane
CID 143554824
7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589443

Frequently Asked Questions

What is the IUPAC name of 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 11719055) is 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2ccc(Nc3nc(NCCO)nc(NCCO)n3)cc2c1.
What is the InChIKey of 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is SHLGGQGNSDUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O6S/c24-5-3-18-15-21-16(19-4-6-25)23-17(22-15)20-11-1-2-13-10(7-11)8-12(9-14(13)26)30(27,28)29/h1-2,7-9,24-26H,3-6H2,(H,27,28,29)(H3,18,19,20,21,22,23).
What are the key properties of 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 436.45 g/mol, XLogP of 0.53, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 11719055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).