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

C9H16N6O5S — CID 20572060

IUPAC[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C9H14N6O4S.H2O/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18;/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18);1H2
InChIKeyOLCAPZGCVMBTID-UHFFFAOYSA-N
MW320.33 g/mol
LogP-1.84
Rot. Bonds7

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

[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572060) has the molecular formula C9H16N6O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572060
Molecular FormulaC9H16N6O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESC=CCN(CC=C)c1nc(N)[n+](OS(=O)(=O)O)c(N)n1.[OH-]
InChIInChI=1S/C9H14N6O4S.H2O/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18;/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18);1H2
InChIKeyOLCAPZGCVMBTID-UHFFFAOYSA-N
XLogP-1.84
TPSA178.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
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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Related Compounds

Oxonazine
CID 168891
[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] sulfate
CID 12923285
[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 12923286
[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-[bis(prop-2-enyl)amino]-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572090
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572107
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572108
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572128
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572129
(4,6-Diamino-1,3,5-triazin-2-yl)-prop-2-enylsulfamic acid
CID 118433692

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572060) is [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-[bis(prop-2-enyl)amino]-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)n1.[OH-].
What is the InChIKey of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is OLCAPZGCVMBTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O4S.H2O/c1-3-5-14(6-4-2)9-12-7(10)15(8(11)13-9)19-20(16,17)18;/h3-4H,1-2,5-6H2,(H4,10,11,12,13,16,17,18);1H2.
What are the key properties of [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 320.33 g/mol, XLogP of -1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).