diazanium;7-aminonaphthalene-1,3,6-trisulfonate

C10H14N3O9S3- — CID 139595142

IUPACdiazanium;7-aminonaphthalene-1,3,6-trisulfonate
SMILESNc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C10H9NO9S3.2H3N/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2*1H3/p-1
InChIKeyGTFTYISZEPQXHQ-UHFFFAOYSA-M
MW416.44 g/mol
LogP-0.11
Rot. Bonds3

About diazanium;7-aminonaphthalene-1,3,6-trisulfonate

diazanium;7-aminonaphthalene-1,3,6-trisulfonate (PubChem CID 139595142) has the molecular formula C10H14N3O9S3- and a molecular weight of 416.44 g/mol. Its IUPAC name is diazanium;7-aminonaphthalene-1,3,6-trisulfonate.

Molecular Properties

Compound Namediazanium;7-aminonaphthalene-1,3,6-trisulfonate
PubChem CID139595142
Molecular FormulaC10H14N3O9S3-
Molecular Weight416.44 g/mol
Exact Mass415.99
IUPAC Namediazanium;7-aminonaphthalene-1,3,6-trisulfonate
SMILESNc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C10H9NO9S3.2H3N/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2*1H3/p-1
InChIKeyGTFTYISZEPQXHQ-UHFFFAOYSA-M
XLogP-0.11
TPSA270.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze diazanium;7-aminonaphthalene-1,3,6-trisulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;6-aminonaphthalene-1,3-disulfonate
CID 2762591
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
disodium;7-methylnaphthalene-1,3-disulfonate
CID 20739188
disodium;6-iodonaphthalene-1,3-disulfonate
CID 25229433
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
trisodium;6H-anthracen-6-ide-1,3-disulfonate;sulfur trioxide
CID 159852601
disodium;4-amino-3-hydroxynaphthalene-2,7-disulfonate
CID 16176
dipotassium;6-methoxynaphthalene-1,3-disulfonate
CID 167387667
disodium;6-borononaphthalene-1,3-disulfonate
CID 25229311
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877

Frequently Asked Questions

What is the IUPAC name of diazanium;7-aminonaphthalene-1,3,6-trisulfonate?
The IUPAC name of diazanium;7-aminonaphthalene-1,3,6-trisulfonate (CID 139595142) is diazanium;7-aminonaphthalene-1,3,6-trisulfonate.
What is the SMILES notation for diazanium;7-aminonaphthalene-1,3,6-trisulfonate?
The canonical SMILES for diazanium;7-aminonaphthalene-1,3,6-trisulfonate is Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;7-aminonaphthalene-1,3,6-trisulfonate?
The InChIKey is GTFTYISZEPQXHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO9S3.2H3N/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17;;/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2*1H3/p-1.
What are the key properties of diazanium;7-aminonaphthalene-1,3,6-trisulfonate?
diazanium;7-aminonaphthalene-1,3,6-trisulfonate has a molecular weight of 416.44 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;7-aminonaphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 139595142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).