disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

C34H30N8Na2O10S2 — CID 57349571

IUPACdisodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
SMILESCOc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C2)nc(Oc2ccccc2)n1.[Na+].[Na+]
InChIInChI=1S/C34H32N8O10S2.2Na/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48;;/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42);;/q;2*+1/p-2
InChIKeyRMSGTBCFPOZIGZ-UHFFFAOYSA-L
MW820.77 g/mol
LogP-2.04
Rot. Bonds14

About disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (PubChem CID 57349571) has the molecular formula C34H30N8Na2O10S2 and a molecular weight of 820.77 g/mol. Its IUPAC name is disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

Molecular Properties

Compound Namedisodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
PubChem CID57349571
Molecular FormulaC34H30N8Na2O10S2
Molecular Weight820.77 g/mol
Exact Mass820.13
IUPAC Namedisodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
SMILESCOc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C2)nc(Oc2ccccc2)n1.[Na+].[Na+]
InChIInChI=1S/C34H32N8O10S2.2Na/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48;;/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42);;/q;2*+1/p-2
InChIKeyRMSGTBCFPOZIGZ-UHFFFAOYSA-L
XLogP-2.04
TPSA252.72 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The IUPAC name of disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (CID 57349571) is disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.
What is the SMILES notation for disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The canonical SMILES for disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is COc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C2)nc(Oc2ccccc2)n1.[Na+].[Na+].
What is the InChIKey of disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
The InChIKey is RMSGTBCFPOZIGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N8O10S2.2Na/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48;;/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42);;/q;2*+1/p-2.
What are the key properties of disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?
disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate has a molecular weight of 820.77 g/mol, XLogP of -2.04, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is sourced from PubChem (CID 57349571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).