4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid

C18H19N3O11S3 — CID 88696579

IUPAC4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C12H11NO8S2.C6H8N2O3S/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-3H,7-8H2,(H,9,10,11)
InChIKeyIVGDNOJOLCZCKK-UHFFFAOYSA-N
MW549.56 g/mol
LogP1.09
Rot. Bonds4

About 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid

4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid (PubChem CID 88696579) has the molecular formula C18H19N3O11S3 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
PubChem CID88696579
Molecular FormulaC18H19N3O11S3
Molecular Weight549.56 g/mol
Exact Mass549.02
IUPAC Name4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C12H11NO8S2.C6H8N2O3S/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-3H,7-8H2,(H,9,10,11)
InChIKeyIVGDNOJOLCZCKK-UHFFFAOYSA-N
XLogP1.09
TPSA264.48 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
2-acetamido-4-aminobenzenesulfonic acid
CID 19766995
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
CID 173448929
CID 173448929
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid?
The IUPAC name of 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid (CID 88696579) is 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid.
What is the SMILES notation for 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid?
The canonical SMILES for 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid?
The InChIKey is IVGDNOJOLCZCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S2.C6H8N2O3S/c1-6(14)13-9-2-3-11(23(19,20)21)8-4-7(22(16,17)18)5-10(15)12(8)9;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21);1-3H,7-8H2,(H,9,10,11).
What are the key properties of 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid?
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid has a molecular weight of 549.56 g/mol, XLogP of 1.09, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid is sourced from PubChem (CID 88696579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).