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

C10H19N5O5S — CID 20572150

IUPAC[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H17N5O4S.H2O/c1-2-3-5-8-12-10(14-6-4-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2
InChIKeyIKPIZAUJWFXJGG-UHFFFAOYSA-N
MW321.36 g/mol
LogP-1.05
Rot. Bonds6

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

[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572150) has the molecular formula C10H19N5O5S and a molecular weight of 321.36 g/mol. Its IUPAC name is [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572150
Molecular FormulaC10H19N5O5S
Molecular Weight321.36 g/mol
Exact Mass321.11
IUPAC Name[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H17N5O4S.H2O/c1-2-3-5-8-12-10(14-6-4-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2
InChIKeyIKPIZAUJWFXJGG-UHFFFAOYSA-N
XLogP-1.05
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-1.05
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 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
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-Amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572115

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572150) is [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is CCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is IKPIZAUJWFXJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4S.H2O/c1-2-3-5-8-12-10(14-6-4-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2.
What are the key properties of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 321.36 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).