2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C10H20N6O6S2 — CID 118330488

IUPAC2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C10H20N6O6S2/c1-2-11-7-8-14-9(12-3-5-23(17,18)19)16-10(15-8)13-4-6-24(20,21)22/h11H,2-7H2,1H3,(H,17,18,19)(H,20,21,22)(H2,12,13,14,15,16)
InChIKeyCTKZIUOCPSBGSL-UHFFFAOYSA-N
MW384.44 g/mol
LogP-1.42
Rot. Bonds11

About 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 118330488) has the molecular formula C10H20N6O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID118330488
Molecular FormulaC10H20N6O6S2
Molecular Weight384.44 g/mol
Exact Mass384.09
IUPAC Name2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C10H20N6O6S2/c1-2-11-7-8-14-9(12-3-5-23(17,18)19)16-10(15-8)13-4-6-24(20,21)22/h11H,2-7H2,1H3,(H,17,18,19)(H,20,21,22)(H2,12,13,14,15,16)
InChIKeyCTKZIUOCPSBGSL-UHFFFAOYSA-N
XLogP-1.42
TPSA183.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Related Compounds

2-[(4-Fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid
CID 18729015
2-[[4-Methyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21052257
4,6-dimethyl-N-(2-propan-2-ylsulfonylethyl)-1,3,5-triazin-2-amine
CID 21303872
2-[(4-Chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethanesulfonic acid
CID 54190097
2-[[4-[3-(Methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 58275973
2-[[4-[2-(Methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 58925104
2-[[4-[2-(Methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
CID 58925115
2-[[4-(2-Aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
CID 59787558
2-[[4-(2-Aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 59787566
2-[[4,6-Bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 90253664
2-[[4-Ethyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 117680455
3-[2-[(4-Amino-6-ethyl-1,3,5-triazin-2-yl)amino]ethyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 117680463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 118330488) is 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CCNCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is CTKZIUOCPSBGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6O6S2/c1-2-11-7-8-14-9(12-3-5-23(17,18)19)16-10(15-8)13-4-6-24(20,21)22/h11H,2-7H2,1H3,(H,17,18,19)(H,20,21,22)(H2,12,13,14,15,16).
What are the key properties of 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 384.44 g/mol, XLogP of -1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylaminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 118330488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).