6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

C25H24N2O10S2 — CID 88729795

IUPAC6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)N(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1.CC(=O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C13H13NO5S.C12H11NO5S/c1-8(15)14(2)10-4-3-9-5-11(20(17,18)19)7-13(16)12(9)6-10;1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h3-7,16H,1-2H3,(H,17,18,19);2-6,15H,1H3,(H,13,14)(H,16,17,18)
InChIKeyYPVNMVZTOOGXHT-UHFFFAOYSA-N
MW576.61 g/mol
LogP3.53
Rot. Bonds4

About 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 88729795) has the molecular formula C25H24N2O10S2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID88729795
Molecular FormulaC25H24N2O10S2
Molecular Weight576.61 g/mol
Exact Mass576.09
IUPAC Name6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCC(=O)N(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1.CC(=O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
InChIInChI=1S/C13H13NO5S.C12H11NO5S/c1-8(15)14(2)10-4-3-9-5-11(20(17,18)19)7-13(16)12(9)6-10;1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h3-7,16H,1-2H3,(H,17,18,19);2-6,15H,1H3,(H,13,14)(H,16,17,18)
InChIKeyYPVNMVZTOOGXHT-UHFFFAOYSA-N
XLogP3.53
TPSA198.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
6-acetamido-4-hydroxynaphthalene-2-sulfinic acid
CID 57237886
6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 18431383

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 88729795) is 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is CC(=O)N(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1.CC(=O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1.
What is the InChIKey of 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is YPVNMVZTOOGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S.C12H11NO5S/c1-8(15)14(2)10-4-3-9-5-11(20(17,18)19)7-13(16)12(9)6-10;1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h3-7,16H,1-2H3,(H,17,18,19);2-6,15H,1H3,(H,13,14)(H,16,17,18).
What are the key properties of 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 576.61 g/mol, XLogP of 3.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 88729795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).