tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C30H36N12Na4O14S4 — CID 21365548

IUPACtetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCO)nc(NCCSOO[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H40N12O14S4.4Na/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48;;;;/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42);;;;/q;4*+1/p-4/b4-3+;;;;
InChIKeyWHYGJGWHVDGJHA-PLJHVDPMSA-J
MW1008.92 g/mol
LogP-12.63
Rot. Bonds26

About tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 21365548) has the molecular formula C30H36N12Na4O14S4 and a molecular weight of 1008.92 g/mol. Its IUPAC name is tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID21365548
Molecular FormulaC30H36N12Na4O14S4
Molecular Weight1008.92 g/mol
Exact Mass1008.09
IUPAC Nametetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCO)nc(NCCSOO[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H40N12O14S4.4Na/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48;;;;/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42);;;;/q;4*+1/p-4/b4-3+;;;;
InChIKeyWHYGJGWHVDGJHA-PLJHVDPMSA-J
XLogP-12.63
TPSA403.10 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.92
LogP ≤ 5-12.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 21365548) is tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])CCNc1nc(NCCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCO)nc(NCCSOO[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is WHYGJGWHVDGJHA-PLJHVDPMSA-J. The full InChI is InChI=1S/C30H40N12O14S4.4Na/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48;;;;/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42);;;;/q;4*+1/p-4/b4-3+;;;;.
What are the key properties of tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1008.92 g/mol, XLogP of -12.63, 26 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 21365548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).