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

C9H15N5O5S — CID 20572219

IUPAC[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H13N5O4S.H2O/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);1H2
InChIKeyHBRKBAXRXNMFAL-UHFFFAOYSA-N
MW305.32 g/mol
LogP-1.52
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 hydroxide

[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572219) has the molecular formula C9H15N5O5S and a molecular weight of 305.32 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 hydroxide.

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 hydroxide
PubChem CID20572219
Molecular FormulaC9H15N5O5S
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H13N5O4S.H2O/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);1H2
InChIKeyHBRKBAXRXNMFAL-UHFFFAOYSA-N
XLogP-1.52
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
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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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 hydroxide?
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 hydroxide (CID 20572219) is [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
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 hydroxide?
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 hydroxide is Cc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
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 hydroxide?
The InChIKey is HBRKBAXRXNMFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S.H2O/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);1H2.
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 hydroxide?
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 305.32 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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 hydroxide is sourced from PubChem (CID 20572219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).