3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid

C20H16N2O12S3 — CID 175422950

IUPAC3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)Oc2c(N)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc2cccc(O)c2c1O
InChIInChI=1S/C20H16N2O12S3/c21-17-14(5-8-2-1-3-11(23)15(8)19(17)25)37(32,33)34-20-16-9(6-13(18(20)22)36(29,30)31)4-10(7-12(16)24)35(26,27)28/h1-7,23-25H,21-22H2,(H,26,27,28)(H,29,30,31)
InChIKeyBXZJJLWCYPEFPQ-UHFFFAOYSA-N
MW572.55 g/mol
LogP1.54
Rot. Bonds5

About 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid

3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 175422950) has the molecular formula C20H16N2O12S3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID175422950
Molecular FormulaC20H16N2O12S3
Molecular Weight572.55 g/mol
Exact Mass571.99
IUPAC Name3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1c(S(=O)(=O)Oc2c(N)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc2cccc(O)c2c1O
InChIInChI=1S/C20H16N2O12S3/c21-17-14(5-8-2-1-3-11(23)15(8)19(17)25)37(32,33)34-20-16-9(6-13(18(20)22)36(29,30)31)4-10(7-12(16)24)35(26,27)28/h1-7,23-25H,21-22H2,(H,26,27,28)(H,29,30,31)
InChIKeyBXZJJLWCYPEFPQ-UHFFFAOYSA-N
XLogP1.54
TPSA264.84 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
3,4,6-triamino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 71374363
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049
CID 159749157
CID 159749157
Chromotropic acid sodium salt
CID 88518702
4-amino-3-hydroxynaphthalene-2,7-disulfonic acid
CID 16177
4-(2,3-dihydroxy-5-sulfophenyl)sulfonyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 91023682
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
naphthalene-1,3,8-trisulfonic acid
CID 18676649
CID 137221871
CID 137221871
CID 156592425
CID 156592425

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid (CID 175422950) is 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1c(S(=O)(=O)Oc2c(N)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc2cccc(O)c2c1O.
What is the InChIKey of 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is BXZJJLWCYPEFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O12S3/c21-17-14(5-8-2-1-3-11(23)15(8)19(17)25)37(32,33)34-20-16-9(6-13(18(20)22)36(29,30)31)4-10(7-12(16)24)35(26,27)28/h1-7,23-25H,21-22H2,(H,26,27,28)(H,29,30,31).
What are the key properties of 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid?
3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 572.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 175422950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).