disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate

C40H40N12Na2O8S2 — CID 156851979

IUPACdisodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate
SMILESO=S(=O)([O-])C1(S(=O)(=O)[O-])C=C(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)C=CC1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H42N12O8S2.2Na/c53-61(54,55)40(62(56,57)58)27-33(44-37-46-35(42-31-9-5-2-6-10-31)48-39(50-37)52-21-25-60-26-22-52)18-15-29(40)14-11-28-12-16-32(17-13-28)43-36-45-34(41-30-7-3-1-4-8-30)47-38(49-36)51-19-23-59-24-20-51;;/h1-18,27,29H,19-26H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2
InChIKeyMXUHZJHMZPHTGX-UHFFFAOYSA-L
MW926.95 g/mol
LogP-2.05
Rot. Bonds14

About disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate

disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate (PubChem CID 156851979) has the molecular formula C40H40N12Na2O8S2 and a molecular weight of 926.95 g/mol. Its IUPAC name is disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate.

Molecular Properties

Compound Namedisodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate
PubChem CID156851979
Molecular FormulaC40H40N12Na2O8S2
Molecular Weight926.95 g/mol
Exact Mass926.23
IUPAC Namedisodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate
SMILESO=S(=O)([O-])C1(S(=O)(=O)[O-])C=C(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)C=CC1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H42N12O8S2.2Na/c53-61(54,55)40(62(56,57)58)27-33(44-37-46-35(42-31-9-5-2-6-10-31)48-39(50-37)52-21-25-60-26-22-52)18-15-29(40)14-11-28-12-16-32(17-13-28)43-36-45-34(41-30-7-3-1-4-8-30)47-38(49-36)51-19-23-59-24-20-51;;/h1-18,27,29H,19-26H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2
InChIKeyMXUHZJHMZPHTGX-UHFFFAOYSA-L
XLogP-2.05
TPSA264.80 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.95
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate?
The IUPAC name of disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate (CID 156851979) is disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate.
What is the SMILES notation for disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate?
The canonical SMILES for disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate is O=S(=O)([O-])C1(S(=O)(=O)[O-])C=C(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)C=CC1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate?
The InChIKey is MXUHZJHMZPHTGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H42N12O8S2.2Na/c53-61(54,55)40(62(56,57)58)27-33(44-37-46-35(42-31-9-5-2-6-10-31)48-39(50-37)52-21-25-60-26-22-52)18-15-29(40)14-11-28-12-16-32(17-13-28)43-36-45-34(41-30-7-3-1-4-8-30)47-38(49-36)51-19-23-59-24-20-51;;/h1-18,27,29H,19-26H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2.
What are the key properties of disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate?
disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate has a molecular weight of 926.95 g/mol, XLogP of -2.05, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-6-[2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonate is sourced from PubChem (CID 156851979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).