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

C10H16N5O4S+ — CID 20572090

IUPAC[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C10H15N5O4S/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)/p+1
InChIKeyMTHKBSBHFMNOBV-UHFFFAOYSA-O
MW302.34 g/mol
LogP-0.94
Rot. Bonds7

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

[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572090) has the molecular formula C10H16N5O4S+ and a molecular weight of 302.34 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.

Molecular Properties

Compound Name[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572090
Molecular FormulaC10H16N5O4S+
Molecular Weight302.34 g/mol
Exact Mass302.09
IUPAC Name[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESC=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C10H15N5O4S/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)/p+1
InChIKeyMTHKBSBHFMNOBV-UHFFFAOYSA-O
XLogP-0.94
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.94
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

[2,6-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 hydroxide
CID 20572089
[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?
The IUPAC name of [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572090) is [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
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?
The canonical SMILES for [2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is C=CCN(CC=C)c1nc(C)[n+](OS(=O)(=O)O)c(N)n1.
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?
The InChIKey is MTHKBSBHFMNOBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N5O4S/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)/p+1.
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?
[2-amino-4-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 302.34 g/mol, XLogP of -0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 20572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).