disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C38H38N12Na2O8S2 — CID 6451533

IUPACdisodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C38H40N12O8S2.2Na/c1-57-21-19-39-33-45-35(41-27-9-5-3-6-10-27)49-37(47-33)43-29-17-15-25(31(23-29)59(51,52)53)13-14-26-16-18-30(24-32(26)60(54,55)56)44-38-48-34(40-20-22-58-2)46-36(50-38)42-28-11-7-4-8-12-28;;/h3-18,23-24H,19-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50);;/q;2*+1/p-2/b14-13+;;
InChIKeyDZZFQJSTMHDDQG-QDBORUFSSA-L
MW900.91 g/mol
LogP-0.87
Rot. Bonds20

About disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 6451533) has the molecular formula C38H38N12Na2O8S2 and a molecular weight of 900.91 g/mol. Its IUPAC name is disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID6451533
Molecular FormulaC38H38N12Na2O8S2
Molecular Weight900.91 g/mol
Exact Mass900.22
IUPAC Namedisodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C38H40N12O8S2.2Na/c1-57-21-19-39-33-45-35(41-27-9-5-3-6-10-27)49-37(47-33)43-29-17-15-25(31(23-29)59(51,52)53)13-14-26-16-18-30(24-32(26)60(54,55)56)44-38-48-34(40-20-22-58-2)46-36(50-38)42-28-11-7-4-8-12-28;;/h3-18,23-24H,19-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50);;/q;2*+1/p-2/b14-13+;;
InChIKeyDZZFQJSTMHDDQG-QDBORUFSSA-L
XLogP-0.87
TPSA282.38 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.91
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Related Compounds

disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6441118
hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 165359863
diazanium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 74934187
dipotassium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6441796
C.I. Fluorescent Brightener 85
CID 166600387
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 102057797
hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate
CID 23386327
disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate
CID 58544445
CID 173063141
CID 173063141
5-[[4-(diethylamino)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 156600032
disodium;5-[[4-anilino-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
CID 58912169

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 6451533) is disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is COCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCOC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is DZZFQJSTMHDDQG-QDBORUFSSA-L. The full InChI is InChI=1S/C38H40N12O8S2.2Na/c1-57-21-19-39-33-45-35(41-27-9-5-3-6-10-27)49-37(47-33)43-29-17-15-25(31(23-29)59(51,52)53)13-14-26-16-18-30(24-32(26)60(54,55)56)44-38-48-34(40-20-22-58-2)46-36(50-38)42-28-11-7-4-8-12-28;;/h3-18,23-24H,19-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50);;/q;2*+1/p-2/b14-13+;;.
What are the key properties of disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 900.91 g/mol, XLogP of -0.87, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6451533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).