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

C9H16N5O4S+ — CID 20572137

IUPAC(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
SMILESCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H15N5O4S/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)/p+1
InChIKeyXCUHYWGAYPVVII-UHFFFAOYSA-O
MW290.32 g/mol
LogP-1.12
Rot. Bonds3

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

(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate (PubChem CID 20572137) has the molecular formula C9H16N5O4S+ and a molecular weight of 290.32 g/mol. Its IUPAC name is (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
PubChem CID20572137
Molecular FormulaC9H16N5O4S+
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
SMILESCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H15N5O4S/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)/p+1
InChIKeyXCUHYWGAYPVVII-UHFFFAOYSA-O
XLogP-1.12
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 hydroxide
CID 20572136
[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?
The IUPAC name of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate (CID 20572137) is (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate.
What is the SMILES notation for (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
The canonical SMILES for (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate is Cc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
The InChIKey is XCUHYWGAYPVVII-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N5O4S/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)/p+1.
What are the key properties of (2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
(2-amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate has a molecular weight of 290.32 g/mol, XLogP of -1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 20572137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).