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

C9H15N6O4S+ — CID 12923286

IUPAC[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C9H14N6O4S/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18)/p+1
InChIKeyKLAPKLLLBGIILR-UHFFFAOYSA-O
MW303.32 g/mol
LogP-1.66
Rot. Bonds7

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

[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 12923286) has the molecular formula C9H15N6O4S+ and a molecular weight of 303.32 g/mol. Its IUPAC name is [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID12923286
Molecular FormulaC9H15N6O4S+
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C9H14N6O4S/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18)/p+1
InChIKeyKLAPKLLLBGIILR-UHFFFAOYSA-O
XLogP-1.66
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Oxonazine
CID 168891
[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] sulfate
CID 12923285
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-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
[2,6-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 hydroxide
CID 20572128
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572129
N-[4-amino-6-(hydroxyamino)-1,3,5-triazin-2-yl]-N-prop-2-enylhydroxylamine
CID 88519544

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 12923286) is [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is C=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1.
What is the InChIKey of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is KLAPKLLLBGIILR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N6O4S/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18)/p+1.
What are the key properties of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 303.32 g/mol, XLogP of -1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 12923286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).