3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid

C22H20N2O15S4 — CID 19105479

IUPAC3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C12H11NO8S2.C10H9NO7S2/c1-6(14)13-10-5-9-7(3-12(10)23(19,20)21)2-8(4-11(9)15)22(16,17)18;11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyVEQLBDLKEWFLCW-UHFFFAOYSA-N
MW680.67 g/mol
LogP1.62
Rot. Bonds5

About 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid

3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 19105479) has the molecular formula C22H20N2O15S4 and a molecular weight of 680.67 g/mol. Its IUPAC name is 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID19105479
Molecular FormulaC22H20N2O15S4
Molecular Weight680.67 g/mol
Exact Mass679.97
IUPAC Name3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C12H11NO8S2.C10H9NO7S2/c1-6(14)13-10-5-9-7(3-12(10)23(19,20)21)2-8(4-11(9)15)22(16,17)18;11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyVEQLBDLKEWFLCW-UHFFFAOYSA-N
XLogP1.62
TPSA313.06 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 51.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
7-amino-6-hydroxynaphthalene-1,3-disulfonic acid
CID 22616894
3-chloro-5-hydroxynaphthalene-2,7-disulfonic acid
CID 86057490
5-acetamido-2-amino-4-chlorobenzenesulfonic acid
CID 23374009
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
2-acetamido-5-amino-4-methoxybenzenesulfonic acid
CID 154133379
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
CID 87126465
CID 87126465

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CID 19105479) is 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is CC(=O)Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is VEQLBDLKEWFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S2.C10H9NO7S2/c1-6(14)13-10-5-9-7(3-12(10)23(19,20)21)2-8(4-11(9)15)22(16,17)18;11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-4,12H,11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid?
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 680.67 g/mol, XLogP of 1.62, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 19105479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).