dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate

C12H15Li2N7O5S2 — CID 59601313

IUPACdilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2[c-]ccc(S(=O)(=O)[O-])c2)n1.[Li+].[Li+]
InChIInChI=1S/C12H16N7O5S2.2Li/c1-25(20,21)15-6-5-14-11-17-10(13)18-12(19-11)16-8-3-2-4-9(7-8)26(22,23)24;;/h2,4,7,15H,5-6H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19);;/q-1;2*+1/p-1
InChIKeyHYGUVWXAKUHEHK-UHFFFAOYSA-M
MW415.31 g/mol
LogP-7.13
Rot. Bonds8

About dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate

dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate (PubChem CID 59601313) has the molecular formula C12H15Li2N7O5S2 and a molecular weight of 415.31 g/mol. Its IUPAC name is dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate.

Molecular Properties

Compound Namedilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate
PubChem CID59601313
Molecular FormulaC12H15Li2N7O5S2
Molecular Weight415.31 g/mol
Exact Mass415.09
IUPAC Namedilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate
SMILESCS(=O)(=O)NCCNc1nc(N)nc(Nc2[c-]ccc(S(=O)(=O)[O-])c2)n1.[Li+].[Li+]
InChIInChI=1S/C12H16N7O5S2.2Li/c1-25(20,21)15-6-5-14-11-17-10(13)18-12(19-11)16-8-3-2-4-9(7-8)26(22,23)24;;/h2,4,7,15H,5-6H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19);;/q-1;2*+1/p-1
InChIKeyHYGUVWXAKUHEHK-UHFFFAOYSA-M
XLogP-7.13
TPSA192.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 5-7.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate?
The IUPAC name of dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate (CID 59601313) is dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate.
What is the SMILES notation for dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate?
The canonical SMILES for dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate is CS(=O)(=O)NCCNc1nc(N)nc(Nc2[c-]ccc(S(=O)(=O)[O-])c2)n1.[Li+].[Li+].
What is the InChIKey of dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate?
The InChIKey is HYGUVWXAKUHEHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N7O5S2.2Li/c1-25(20,21)15-6-5-14-11-17-10(13)18-12(19-11)16-8-3-2-4-9(7-8)26(22,23)24;;/h2,4,7,15H,5-6H2,1H3,(H,22,23,24)(H4,13,14,16,17,18,19);;/q-1;2*+1/p-1.
What are the key properties of dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate?
dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate has a molecular weight of 415.31 g/mol, XLogP of -7.13, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-4-ide-1-sulfonate is sourced from PubChem (CID 59601313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).