trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate

C32H25N8Na3O9S3 — CID 59854343

IUPACtrisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H28N8O9S3.3Na/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40;;;/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36);;;/q;3*+1/p-3/b7-6+;;;
InChIKeyLAGSKWMOVXMUBW-ZMVRRDJGSA-K
MW830.77 g/mol
LogP-6.12
Rot. Bonds9

About trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate

trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 59854343) has the molecular formula C32H25N8Na3O9S3 and a molecular weight of 830.77 g/mol. Its IUPAC name is trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID59854343
Molecular FormulaC32H25N8Na3O9S3
Molecular Weight830.77 g/mol
Exact Mass830.06
IUPAC Nametrisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H28N8O9S3.3Na/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40;;;/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36);;;/q;3*+1/p-3/b7-6+;;;
InChIKeyLAGSKWMOVXMUBW-ZMVRRDJGSA-K
XLogP-6.12
TPSA248.41 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.77
LogP ≤ 5-6.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 59854343) is trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate is Cc1nc(Nc2ccc(/C=C/c3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is LAGSKWMOVXMUBW-ZMVRRDJGSA-K. The full InChI is InChI=1S/C32H28N8O9S3.3Na/c1-19-33-31(36-32(34-19)39-12-14-49-15-13-39)35-22-10-8-20(28(16-22)51(43,44)45)6-7-21-9-11-23(17-29(21)52(46,47)48)40-37-26-18-27(50(41)42)24-4-2-3-5-25(24)30(26)38-40;;;/h2-11,16-18H,12-15H2,1H3,(H,41,42)(H,43,44,45)(H,46,47,48)(H,33,34,35,36);;;/q;3*+1/p-3/b7-6+;;;.
What are the key properties of trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 830.77 g/mol, XLogP of -6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59854343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).