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

C15H21N5O4S — CID 169376953

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C15H21N5O4S/c1-24-10-5-6-12(25(21,22)23)11(9-10)20-14(17)18-13(16)19-15(20)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,22,23)(H4,16,17,18,19)
InChIKeySHBYPOIRYJJUGR-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.05
Rot. Bonds3

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid (PubChem CID 169376953) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
PubChem CID169376953
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C15H21N5O4S/c1-24-10-5-6-12(25(21,22)23)11(9-10)20-14(17)18-13(16)19-15(20)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,22,23)(H4,16,17,18,19)
InChIKeySHBYPOIRYJJUGR-UHFFFAOYSA-N
XLogP1.05
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid (CID 169376953) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid is COc1ccc(S(=O)(=O)O)c(N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid?
The InChIKey is SHBYPOIRYJJUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-24-10-5-6-12(25(21,22)23)11(9-10)20-14(17)18-13(16)19-15(20)7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H,21,22,23)(H4,16,17,18,19).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid has a molecular weight of 367.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 169376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).