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

C20H30N12O12S4 — CID 21351836

IUPAC2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2)n1
InChIInChI=1S/C20H30N12O12S4/c33-45(34,35)9-5-21-15-27-16(22-6-10-46(36,37)38)30-19(29-15)25-13-1-2-14(4-3-13)26-20-31-17(23-7-11-47(39,40)41)28-18(32-20)24-8-12-48(42,43)44/h1-4H,5-12H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32)
InChIKeyLNOGEHYUAYVKOT-UHFFFAOYSA-N
MW758.80 g/mol
LogP-1.26
Rot. Bonds20

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

2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 21351836) has the molecular formula C20H30N12O12S4 and a molecular weight of 758.80 g/mol. Its IUPAC name is 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID21351836
Molecular FormulaC20H30N12O12S4
Molecular Weight758.80 g/mol
Exact Mass758.10
IUPAC Name2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2)n1
InChIInChI=1S/C20H30N12O12S4/c33-45(34,35)9-5-21-15-27-16(22-6-10-46(36,37)38)30-19(29-15)25-13-1-2-14(4-3-13)26-20-31-17(23-7-11-47(39,40)41)28-18(32-20)24-8-12-48(42,43)44/h1-4H,5-12H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32)
InChIKeyLNOGEHYUAYVKOT-UHFFFAOYSA-N
XLogP-1.26
TPSA367.00 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.80
LogP ≤ 5-1.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 21351836) is 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(Nc3nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n3)cc2)n1.
What is the InChIKey of 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is LNOGEHYUAYVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N12O12S4/c33-45(34,35)9-5-21-15-27-16(22-6-10-46(36,37)38)30-19(29-15)25-13-1-2-14(4-3-13)26-20-31-17(23-7-11-47(39,40)41)28-18(32-20)24-8-12-48(42,43)44/h1-4H,5-12H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32).
What are the key properties of 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 758.80 g/mol, XLogP of -1.26, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 21351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).