5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

About 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 59111803) has the molecular formula C40H60N12O22S4 and a molecular weight of 1189.25 g/mol. Its IUPAC name is 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name	5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID	59111803
Molecular Formula	C40H60N12O22S4
Molecular Weight	1189.25 g/mol
Exact Mass	1188.28
IUPAC Name	5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILES	CN(CCS(=O)(=O)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(N(C)CCS(=O)(=O)O)nc(N(C)CC(O)C(O)C(O)C(O)CO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CC(O)C(O)C(O)C(O)CO)n1
InChI	InChI=1S/C40H60N12O22S4/c1-49(11-13-75(63,64)65)37-43-35(45-39(47-37)51(3)17-25(55)31(59)33(61)27(57)19-53)41-23-9-7-21(29(15-23)77(69,70)71)5-6-22-8-10-24(16-30(22)78(72,73)74)42-36-44-38(50(2)12-14-76(66,67)68)48-40(46-36)52(4)18-26(56)32(60)34(62)28(58)20-54/h5-10,15-16,25-28,31-34,53-62H,11-14,17-20H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,41,43,45,47)(H,42,44,46,48)
InChIKey	HGSSFUHCWYFQKJ-UHFFFAOYSA-N
XLogP	-5.40
TPSA	534.14 Å²
H-Bond Donors	16
H-Bond Acceptors	30
Rotatable Bonds	30
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.25
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 59111803) is 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CN(CCS(=O)(=O)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(N(C)CCS(=O)(=O)O)nc(N(C)CC(O)C(O)C(O)C(O)CO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CC(O)C(O)C(O)C(O)CO)n1.

What is the InChIKey of 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is HGSSFUHCWYFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N12O22S4/c1-49(11-13-75(63,64)65)37-43-35(45-39(47-37)51(3)17-25(55)31(59)33(61)27(57)19-53)41-23-9-7-21(29(15-23)77(69,70)71)5-6-22-8-10-24(16-30(22)78(72,73)74)42-36-44-38(50(2)12-14-76(66,67)68)48-40(46-36)52(4)18-26(56)32(60)34(62)28(58)20-54/h5-10,15-16,25-28,31-34,53-62H,11-14,17-20H2,1-4H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,41,43,45,47)(H,42,44,46,48).

What are the key properties of 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

Where does this data come from?

All data for 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 59111803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).