3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid

C20H23N5O4S — CID 169376891

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)cc(-c3ccccc3)c2O)C(N)=N1
InChIInChI=1S/C20H23N5O4S/c21-18-23-19(22)25(20(24-18)9-5-2-6-10-20)16-12-14(30(27,28)29)11-15(17(16)26)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,26H,2,5-6,9-10H2,(H,27,28,29)(H4,21,22,23,24)
InChIKeyKBMMYTFHIGZPLX-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.42
Rot. Bonds3

About 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid (PubChem CID 169376891) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid
PubChem CID169376891
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)cc(-c3ccccc3)c2O)C(N)=N1
InChIInChI=1S/C20H23N5O4S/c21-18-23-19(22)25(20(24-18)9-5-2-6-10-20)16-12-14(30(27,28)29)11-15(17(16)26)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,26H,2,5-6,9-10H2,(H,27,28,29)(H4,21,22,23,24)
InChIKeyKBMMYTFHIGZPLX-UHFFFAOYSA-N
XLogP2.42
TPSA154.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid (CID 169376891) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid is NC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)cc(-c3ccccc3)c2O)C(N)=N1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid?
The InChIKey is KBMMYTFHIGZPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c21-18-23-19(22)25(20(24-18)9-5-2-6-10-20)16-12-14(30(27,28)29)11-15(17(16)26)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,26H,2,5-6,9-10H2,(H,27,28,29)(H4,21,22,23,24).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid has a molecular weight of 429.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxy-5-phenylbenzenesulfonic acid is sourced from PubChem (CID 169376891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).