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

C11H20N6O5S — CID 20572083

IUPAC[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1.[OH-]
InChIInChI=1S/C11H18N6O4S.H2O/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4;/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20);1H2
InChIKeyWAUBUGBBVYIFQZ-UHFFFAOYSA-N
MW348.39 g/mol
LogP-1.35
Rot. Bonds8

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

[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572083) has the molecular formula C11H20N6O5S and a molecular weight of 348.39 g/mol. Its IUPAC name is [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572083
Molecular FormulaC11H20N6O5S
Molecular Weight348.39 g/mol
Exact Mass348.12
IUPAC Name[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1.[OH-]
InChIInChI=1S/C11H18N6O4S.H2O/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4;/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20);1H2
InChIKeyWAUBUGBBVYIFQZ-UHFFFAOYSA-N
XLogP-1.35
TPSA155.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572083) is [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is C=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N(C)C)n1.[OH-].
What is the InChIKey of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is WAUBUGBBVYIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O4S.H2O/c1-5-7-16(8-6-2)10-13-9(12)17(21-22(18,19)20)11(14-10)15(3)4;/h5-6,12H,1-2,7-8H2,3-4H3,(H,18,19,20);1H2.
What are the key properties of [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 348.39 g/mol, XLogP of -1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).