[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

C13H25N5O5S — CID 20572080

IUPAC[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C13H23N5O4S.H2O/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2;/h10,14H,3-9H2,1-2H3,(H,19,20,21);1H2
InChIKeyKKGQMPYDIHIBCS-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.12
Rot. Bonds4

About [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572080) has the molecular formula C13H25N5O5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572080
Molecular FormulaC13H25N5O5S
Molecular Weight363.44 g/mol
Exact Mass363.16
IUPAC Name[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESCCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C13H23N5O4S.H2O/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2;/h10,14H,3-9H2,1-2H3,(H,19,20,21);1H2
InChIKeyKKGQMPYDIHIBCS-UHFFFAOYSA-N
XLogP0.12
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
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

[2-Amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572081
[2-Amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572114
(2-Amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
CID 20572136
(2-Amino-6-methyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
CID 20572137
[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-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572150
[2-Amino-4-(azetidin-1-yl)-6-butyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572151
(2-Amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
CID 20572155
(2-Amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
CID 20572156
[2-Amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572115

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572080) is [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is CCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is KKGQMPYDIHIBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O4S.H2O/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2;/h10,14H,3-9H2,1-2H3,(H,19,20,21);1H2.
What are the key properties of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 363.44 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).