2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid

C11H23N7O6S2 — CID 59787558

IUPAC2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)c1nc(NCCN)nc(N(C)CCS(=O)(=O)O)n1
InChIInChI=1S/C11H23N7O6S2/c1-17(5-7-25(19,20)21)10-14-9(13-4-3-12)15-11(16-10)18(2)6-8-26(22,23)24/h3-8,12H2,1-2H3,(H,19,20,21)(H,22,23,24)(H,13,14,15,16)
InChIKeyRHQJWCYNLHSSFF-UHFFFAOYSA-N
MW413.48 g/mol
LogP-2.11
Rot. Bonds11

About 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid

2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid (PubChem CID 59787558) has the molecular formula C11H23N7O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
PubChem CID59787558
Molecular FormulaC11H23N7O6S2
Molecular Weight413.48 g/mol
Exact Mass413.12
IUPAC Name2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)c1nc(NCCN)nc(N(C)CCS(=O)(=O)O)n1
InChIInChI=1S/C11H23N7O6S2/c1-17(5-7-25(19,20)21)10-14-9(13-4-3-12)15-11(16-10)18(2)6-8-26(22,23)24/h3-8,12H2,1-2H3,(H,19,20,21)(H,22,23,24)(H,13,14,15,16)
InChIKeyRHQJWCYNLHSSFF-UHFFFAOYSA-N
XLogP-2.11
TPSA191.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid (CID 59787558) is 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)c1nc(NCCN)nc(N(C)CCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The InChIKey is RHQJWCYNLHSSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N7O6S2/c1-17(5-7-25(19,20)21)10-14-9(13-4-3-12)15-11(16-10)18(2)6-8-26(22,23)24/h3-8,12H2,1-2H3,(H,19,20,21)(H,22,23,24)(H,13,14,15,16).
What are the key properties of 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid has a molecular weight of 413.48 g/mol, XLogP of -2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethylamino)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 59787558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).