trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride

C10H12NNa3O9S3 — CID 173300680

IUPACtrisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
SMILESNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H9NO9S3.3Na.3H/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20;;;;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;;;;/q;3*+1;3*-1
InChIKeyOUMLZVJDKIYYMP-UHFFFAOYSA-N
MW455.38 g/mol
LogP-8.49
Rot. Bonds3

About trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride

trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride (PubChem CID 173300680) has the molecular formula C10H12NNa3O9S3 and a molecular weight of 455.38 g/mol. Its IUPAC name is trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride.

Molecular Properties

Compound Nametrisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
PubChem CID173300680
Molecular FormulaC10H12NNa3O9S3
Molecular Weight455.38 g/mol
Exact Mass454.94
IUPAC Nametrisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
SMILESNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H9NO9S3.3Na.3H/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20;;;;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;;;;/q;3*+1;3*-1
InChIKeyOUMLZVJDKIYYMP-UHFFFAOYSA-N
XLogP-8.49
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 5-8.49
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

sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
4-aminonaphthalene-1-sulfonic acid
CID 6790
4-amino-5-chloronaphthalene-1-sulfonic acid
CID 130155184

Frequently Asked Questions

What is the IUPAC name of trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride?
The IUPAC name of trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride (CID 173300680) is trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride.
What is the SMILES notation for trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride?
The canonical SMILES for trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride is Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride?
The InChIKey is OUMLZVJDKIYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S3.3Na.3H/c11-7-1-2-8(22(15,16)17)6-3-5(21(12,13)14)4-9(10(6)7)23(18,19)20;;;;;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride?
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride has a molecular weight of 455.38 g/mol, XLogP of -8.49, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride is sourced from PubChem (CID 173300680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).