[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

C11H21N5O5S — CID 20572114

IUPAC[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C11H19N5O4S.H2O/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19;/h12H,2-8H2,1H3,(H,17,18,19);1H2
InChIKeyUCQJNEPHSLCLKI-UHFFFAOYSA-N
MW335.39 g/mol
LogP-0.52
Rot. Bonds3

About [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572114) has the molecular formula C11H21N5O5S and a molecular weight of 335.39 g/mol. Its IUPAC name is [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572114
Molecular FormulaC11H21N5O5S
Molecular Weight335.39 g/mol
Exact Mass335.13
IUPAC Name[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C11H19N5O4S.H2O/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19;/h12H,2-8H2,1H3,(H,17,18,19);1H2
InChIKeyUCQJNEPHSLCLKI-UHFFFAOYSA-N
XLogP-0.52
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide 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

[2-Amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572080
[2-Amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572081
(2-Amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
CID 20572136
(2-Amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
CID 20572137
[2-Amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572139
[2-Amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572140
[2-Amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572150
[2-Amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572151
(2-Amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
CID 20572155
(2-Amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
CID 20572156
[2,6-Diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 54379897
[2,6-Diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 70567677

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572114) is [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is Cc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is UCQJNEPHSLCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S.H2O/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19;/h12H,2-8H2,1H3,(H,17,18,19);1H2.
What are the key properties of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 335.39 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).