3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid

C10H11N3O7S2 — CID 71374363

IUPAC3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c2c1N
InChIInChI=1S/C10H11N3O7S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20)
InChIKeyWXJCYHAUDYBZMO-UHFFFAOYSA-N
MW349.35 g/mol
LogP-0.21
Rot. Bonds2

About 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid

3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 71374363) has the molecular formula C10H11N3O7S2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID71374363
Molecular FormulaC10H11N3O7S2
Molecular Weight349.35 g/mol
Exact Mass349.00
IUPAC Name3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c2c1N
InChIInChI=1S/C10H11N3O7S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20)
InChIKeyWXJCYHAUDYBZMO-UHFFFAOYSA-N
XLogP-0.21
TPSA207.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163816921
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 3791964
2-amino-5-bromo-3-hydroxybenzenesulfonic acid
CID 71375241
5-amino-4-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-2,7-disulfonic acid
CID 135985597
3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
CID 175422950
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 143475767
3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
CID 145496515
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696

Frequently Asked Questions

What is the IUPAC name of 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid (CID 71374363) is 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N)c(O)c2c1N.
What is the InChIKey of 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is WXJCYHAUDYBZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,14H,11-13H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid?
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 349.35 g/mol, XLogP of -0.21, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 71374363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).