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

C10H17N5O5S — CID 20572089

IUPAC[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C10H15N5O4S.H2O/c1-4-6-14(7-5-2)10-12-8(3)15(9(11)13-10)19-20(16,17)18;/h4-5,11H,1-2,6-7H2,3H3,(H,16,17,18);1H2
InChIKeyLNLAPCDYAVHBLC-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.11
Rot. Bonds7

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

[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572089) has the molecular formula C10H17N5O5S and a molecular weight of 319.34 g/mol. Its IUPAC name is [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572089
Molecular FormulaC10H17N5O5S
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C10H15N5O4S.H2O/c1-4-6-14(7-5-2)10-12-8(3)15(9(11)13-10)19-20(16,17)18;/h4-5,11H,1-2,6-7H2,3H3,(H,16,17,18);1H2
InChIKeyLNLAPCDYAVHBLC-UHFFFAOYSA-N
XLogP-1.11
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.11
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 12923286
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
CID 20572090
[2-Amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572139
[2-Amino-4-(diethylamino)-6-ethyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572140
[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
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572220

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572089) is [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-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-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is C=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1.[OH-].
What is the InChIKey of [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is LNLAPCDYAVHBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4S.H2O/c1-4-6-14(7-5-2)10-12-8(3)15(9(11)13-10)19-20(16,17)18;/h4-5,11H,1-2,6-7H2,3H3,(H,16,17,18);1H2.
What are the key properties of [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 319.34 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).