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

C10H18N5O4S+ — CID 20572151

IUPAC[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C10H17N5O4S/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)/p+1
InChIKeyDZKOGPNNJSHMPX-UHFFFAOYSA-O
MW304.35 g/mol
LogP-0.87
Rot. Bonds6

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

[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572151) has the molecular formula C10H18N5O4S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572151
Molecular FormulaC10H18N5O4S+
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C10H17N5O4S/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)/p+1
InChIKeyDZKOGPNNJSHMPX-UHFFFAOYSA-O
XLogP-0.87
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.87
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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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?
The IUPAC name of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572151) is [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is CCCCc1nc(N2CCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is DZKOGPNNJSHMPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N5O4S/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)/p+1.
What are the key properties of [2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 304.35 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 20572151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).