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

C9H18N5O4S+ — CID 20572140

IUPAC[2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCc1nc(N(CC)CC)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H17N5O4S/c1-4-7-11-9(13(5-2)6-3)12-8(10)14(7)18-19(15,16)17/h10H,4-6H2,1-3H3,(H,15,16,17)/p+1
InChIKeyXQSOXARNDPUBNJ-UHFFFAOYSA-O
MW292.34 g/mol
LogP-1.01
Rot. Bonds6

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

[2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572140) has the molecular formula C9H18N5O4S+ and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572140
Molecular FormulaC9H18N5O4S+
Molecular Weight292.34 g/mol
Exact Mass292.11
IUPAC Name[2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCc1nc(N(CC)CC)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H17N5O4S/c1-4-7-11-9(13(5-2)6-3)12-8(10)14(7)18-19(15,16)17/h10H,4-6H2,1-3H3,(H,15,16,17)/p+1
InChIKeyXQSOXARNDPUBNJ-UHFFFAOYSA-O
XLogP-1.01
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-1.01
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'}

Analyze [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate 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-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572089
[2-Amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572090
[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-(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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572140) is [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is CCc1nc(N(CC)CC)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is XQSOXARNDPUBNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N5O4S/c1-4-7-11-9(13(5-2)6-3)12-8(10)14(7)18-19(15,16)17/h10H,4-6H2,1-3H3,(H,15,16,17)/p+1.
What are the key properties of [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 292.34 g/mol, XLogP of -1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).