[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C12H17N6O4S+ — CID 70569817

IUPAC[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCC(Cc1ccccc1)Nc1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C12H16N6O4S/c1-8(7-9-5-3-2-4-6-9)15-12-16-10(13)18(11(14)17-12)22-23(19,20)21/h2-6,8H,7H2,1H3,(H5,13,14,15,16,17,19,20,21)/p+1
InChIKeyRUBPGHJKZKVMRZ-UHFFFAOYSA-O
MW341.37 g/mol
LogP-0.80
Rot. Bonds6

About [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 70569817) has the molecular formula C12H17N6O4S+ and a molecular weight of 341.37 g/mol. Its IUPAC name is [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID70569817
Molecular FormulaC12H17N6O4S+
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCC(Cc1ccccc1)Nc1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C12H16N6O4S/c1-8(7-9-5-3-2-4-6-9)15-12-16-10(13)18(11(14)17-12)22-23(19,20)21/h2-6,8H,7H2,1H3,(H5,13,14,15,16,17,19,20,21)/p+1
InChIKeyRUBPGHJKZKVMRZ-UHFFFAOYSA-O
XLogP-0.80
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethoxy-N-(1-phenylpropan-2-yl)pyrimidin-2-amine
CID 115355116
4,6-dimethyl-N-(1-phenylpropan-2-yl)pyrimidin-2-amine
CID 63011106
6-methyl-2-(1-phenylpropan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553898
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
2-N,4-N-bis(1-phenylpropan-2-yl)quinazoline-2,4-diamine
CID 19939147
4-methyl-N-(1-phenylpropan-2-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 115975028
4-methyl-2-(1-phenylpropan-2-ylamino)pyrimidine-5-carboxylic acid
CID 83181314
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(2S)-2,5-diamino-5-(1-phenylpropan-2-ylamino)pentanoic acid;methanesulfonic acid
CID 87300906
N-naphthalen-1-yloxy-1-phenylpropan-2-amine;sulfuric acid
CID 174609080

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 70569817) is [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is CC(Cc1ccccc1)Nc1nc(N)[n+](OS(=O)(=O)O)c(N)n1.
What is the InChIKey of [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is RUBPGHJKZKVMRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O4S/c1-8(7-9-5-3-2-4-6-9)15-12-16-10(13)18(11(14)17-12)22-23(19,20)21/h2-6,8H,7H2,1H3,(H5,13,14,15,16,17,19,20,21)/p+1.
What are the key properties of [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 341.37 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(1-phenylpropan-2-ylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 70569817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).