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

C9H17N5O5S — CID 20572136

IUPAC(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H15N5O4S.H2O/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17;/h10H,2-6H2,1H3,(H,15,16,17);1H2
InChIKeyITQQVWCXPUNTFG-UHFFFAOYSA-N
MW307.33 g/mol
LogP-1.30
Rot. Bonds3

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

(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide (PubChem CID 20572136) has the molecular formula C9H17N5O5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide.

Molecular Properties

Compound Name(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
PubChem CID20572136
Molecular FormulaC9H17N5O5S
Molecular Weight307.33 g/mol
Exact Mass307.10
IUPAC Name(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H15N5O4S.H2O/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17;/h10H,2-6H2,1H3,(H,15,16,17);1H2
InChIKeyITQQVWCXPUNTFG-UHFFFAOYSA-N
XLogP-1.30
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-1.30
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'}

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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-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572114
(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-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
CID 20572221
(2,6-Diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
CID 20572222

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The IUPAC name of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide (CID 20572136) is (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide.
What is the SMILES notation for (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The canonical SMILES for (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide is Cc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The InChIKey is ITQQVWCXPUNTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4S.H2O/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17;/h10H,2-6H2,1H3,(H,15,16,17);1H2.
What are the key properties of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide has a molecular weight of 307.33 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide is sourced from PubChem (CID 20572136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).