[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C9H14N5O4S+ — CID 20572220

IUPAC[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H13N5O4S/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17/h2-3,10H,4-6H2,1H3,(H,15,16,17)/p+1
InChIKeyCJRPHLGRXYAOSB-UHFFFAOYSA-O
MW288.31 g/mol
LogP-1.35
Rot. Bonds3

About [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572220) has the molecular formula C9H14N5O4S+ and a molecular weight of 288.31 g/mol. Its IUPAC name is [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572220
Molecular FormulaC9H14N5O4S+
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H13N5O4S/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17/h2-3,10H,4-6H2,1H3,(H,15,16,17)/p+1
InChIKeyCJRPHLGRXYAOSB-UHFFFAOYSA-O
XLogP-1.35
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572219

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572220) is [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is Cc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is CJRPHLGRXYAOSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N5O4S/c1-7-11-9(13-5-3-2-4-6-13)12-8(10)14(7)18-19(15,16)17/h2-3,10H,4-6H2,1H3,(H,15,16,17)/p+1.
What are the key properties of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 288.31 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).