disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride

C36H38N12Na2O6S2 — CID 175086108

IUPACdisodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride
SMILESNc1nc(NCCOS(=O)(=O)c2ccccc2C=Cc2ccccc2S(=O)(=O)OCCNc2nc(N)nc(Nc3ccccc3)n2)nc(Nc2ccccc2)n1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na.2H/c37-31-43-33(47-35(45-31)41-27-13-3-1-4-14-27)39-21-23-53-55(49,50)29-17-9-7-11-25(29)19-20-26-12-8-10-18-30(26)56(51,52)54-24-22-40-34-44-32(38)46-36(48-34)42-28-15-5-2-6-16-28;;;;/h1-20H,21-24H2,(H4,37,39,41,43,45,47)(H4,38,40,42,44,46,48);;;;/q;2*+1;2*-1
InChIKeyFAHWPRFPBMVMAA-UHFFFAOYSA-N
MW844.89 g/mol
LogP-1.25
Rot. Bonds18

About disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride

disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride (PubChem CID 175086108) has the molecular formula C36H38N12Na2O6S2 and a molecular weight of 844.89 g/mol. Its IUPAC name is disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride.

Molecular Properties

Compound Namedisodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride
PubChem CID175086108
Molecular FormulaC36H38N12Na2O6S2
Molecular Weight844.89 g/mol
Exact Mass844.23
IUPAC Namedisodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride
SMILESNc1nc(NCCOS(=O)(=O)c2ccccc2C=Cc2ccccc2S(=O)(=O)OCCNc2nc(N)nc(Nc3ccccc3)n2)nc(Nc2ccccc2)n1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na.2H/c37-31-43-33(47-35(45-31)41-27-13-3-1-4-14-27)39-21-23-53-55(49,50)29-17-9-7-11-25(29)19-20-26-12-8-10-18-30(26)56(51,52)54-24-22-40-34-44-32(38)46-36(48-34)42-28-15-5-2-6-16-28;;;;/h1-20H,21-24H2,(H4,37,39,41,43,45,47)(H4,38,40,42,44,46,48);;;;/q;2*+1;2*-1
InChIKeyFAHWPRFPBMVMAA-UHFFFAOYSA-N
XLogP-1.25
TPSA264.24 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride?
The IUPAC name of disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride (CID 175086108) is disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride.
What is the SMILES notation for disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride?
The canonical SMILES for disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride is Nc1nc(NCCOS(=O)(=O)c2ccccc2C=Cc2ccccc2S(=O)(=O)OCCNc2nc(N)nc(Nc3ccccc3)n2)nc(Nc2ccccc2)n1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride?
The InChIKey is FAHWPRFPBMVMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N12O6S2.2Na.2H/c37-31-43-33(47-35(45-31)41-27-13-3-1-4-14-27)39-21-23-53-55(49,50)29-17-9-7-11-25(29)19-20-26-12-8-10-18-30(26)56(51,52)54-24-22-40-34-44-32(38)46-36(48-34)42-28-15-5-2-6-16-28;;;;/h1-20H,21-24H2,(H4,37,39,41,43,45,47)(H4,38,40,42,44,46,48);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride?
disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride has a molecular weight of 844.89 g/mol, XLogP of -1.25, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride is sourced from PubChem (CID 175086108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).