[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

C11H22N6O5S — CID 20572053

IUPAC[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCCCC/C=C/CNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C11H20N6O4S.H2O/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20;/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20);1H2/b7-6+;
InChIKeyDDYNJMAECXIKBJ-UHDJGPCESA-N
MW350.40 g/mol
LogP-0.47
Rot. Bonds9

About [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572053) has the molecular formula C11H22N6O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572053
Molecular FormulaC11H22N6O5S
Molecular Weight350.40 g/mol
Exact Mass350.14
IUPAC Name[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCCCC/C=C/CNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C11H20N6O4S.H2O/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20;/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20);1H2/b7-6+;
InChIKeyDDYNJMAECXIKBJ-UHDJGPCESA-N
XLogP-0.47
TPSA187.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572128
[2,6-Diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 54122284
[2,6-Diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 70567188
[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572054

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572053) is [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is CCCCC/C=C/CNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1.[OH-].
What is the InChIKey of [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is DDYNJMAECXIKBJ-UHDJGPCESA-N. The full InChI is InChI=1S/C11H20N6O4S.H2O/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20;/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20);1H2/b7-6+;.
What are the key properties of [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 350.40 g/mol, XLogP of -0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).