[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

C9H16N6O5S — CID 20572128

IUPAC[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H14N6O4S.H2O/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18;/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18);1H2
InChIKeyOKPXEXFKBONKSM-UHFFFAOYSA-N
MW320.33 g/mol
LogP-1.86
Rot. Bonds3

About [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572128) has the molecular formula C9H16N6O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572128
Molecular FormulaC9H16N6O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H14N6O4S.H2O/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18;/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18);1H2
InChIKeyOKPXEXFKBONKSM-UHFFFAOYSA-N
XLogP-1.86
TPSA178.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 12923286
[2,6-diamino-4-[[(E)-oct-2-enyl]amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572053
2,6-Diamino-4-(di-2-propenylamino)-1-(sulfooxy)-1,3,5-triazinium hydroxide
CID 20572060
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572083
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572084
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572107
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572108
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572129
[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-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572128) is [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is Nc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is OKPXEXFKBONKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O4S.H2O/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18;/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18);1H2.
What are the key properties of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 320.33 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).