7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid

C12H12N2O7S2 — CID 154351656

IUPAC7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2c(N)c(N)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C12H12N2O7S2/c1-5(15)6-2-7-9(22(16,17)18)4-8(13)12(14)11(7)10(3-6)23(19,20)21/h2-4H,13-14H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyIOAHEXIUJRUNOX-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.70
Rot. Bonds3

About 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid

7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid (PubChem CID 154351656) has the molecular formula C12H12N2O7S2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid
PubChem CID154351656
Molecular FormulaC12H12N2O7S2
Molecular Weight360.37 g/mol
Exact Mass360.01
IUPAC Name7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2c(N)c(N)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C12H12N2O7S2/c1-5(15)6-2-7-9(22(16,17)18)4-8(13)12(14)11(7)10(3-6)23(19,20)21/h2-4H,13-14H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyIOAHEXIUJRUNOX-UHFFFAOYSA-N
XLogP0.70
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3,7-diacetylnaphthalene-1,5-disulfonic acid
CID 129149504
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid
CID 129149506
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173045558
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
CID 19768160
3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
CID 10172408
2,5-diamino-4-sulfobenzoic acid
CID 22399010
6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid
CID 173340747
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid?
The IUPAC name of 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid (CID 154351656) is 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid?
The canonical SMILES for 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid is CC(=O)c1cc(S(=O)(=O)O)c2c(N)c(N)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid?
The InChIKey is IOAHEXIUJRUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S2/c1-5(15)6-2-7-9(22(16,17)18)4-8(13)12(14)11(7)10(3-6)23(19,20)21/h2-4H,13-14H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid?
7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid has a molecular weight of 360.37 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3,4-diaminonaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 154351656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).