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

C20H14Cl2N10Na2O6S2 — CID 15375405

IUPACdisodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C20H16Cl2N10O6S2.2Na/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-30-16(22)28-18(24)32-20;;/h1-8H,(H,33,34,35)(H,36,37,38)(H3,23,25,27,29,31)(H3,24,26,28,30,32);;/q;2*+1/p-2/b2-1+;;
InChIKeyXVNSGDAQVWOVDW-SEPHDYHBSA-L
MW671.42 g/mol
LogP-4.00
Rot. Bonds8

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

disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 15375405) has the molecular formula C20H14Cl2N10Na2O6S2 and a molecular weight of 671.42 g/mol. Its IUPAC name is disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID15375405
Molecular FormulaC20H14Cl2N10Na2O6S2
Molecular Weight671.42 g/mol
Exact Mass669.97
IUPAC Namedisodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESNc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C20H16Cl2N10O6S2.2Na/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-30-16(22)28-18(24)32-20;;/h1-8H,(H,33,34,35)(H,36,37,38)(H3,23,25,27,29,31)(H3,24,26,28,30,32);;/q;2*+1/p-2/b2-1+;;
InChIKeyXVNSGDAQVWOVDW-SEPHDYHBSA-L
XLogP-4.00
TPSA267.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.42
LogP ≤ 5-4.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-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 disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 15375405) is disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Nc1nc(Cl)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(Cl)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is XVNSGDAQVWOVDW-SEPHDYHBSA-L. The full InChI is InChI=1S/C20H16Cl2N10O6S2.2Na/c21-15-27-17(23)31-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-30-16(22)28-18(24)32-20;;/h1-8H,(H,33,34,35)(H,36,37,38)(H3,23,25,27,29,31)(H3,24,26,28,30,32);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 671.42 g/mol, XLogP of -4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 15375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).