disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C36H34N12Na2O6S2 — CID 170839729

IUPACdisodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\CC)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2
InChIKeyMMNFJSXNIHPIPR-UHFFFAOYSA-L
MW840.86 g/mol
LogP-3.59
Rot. Bonds10

About disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 170839729) has the molecular formula C36H34N12Na2O6S2 and a molecular weight of 840.86 g/mol. Its IUPAC name is disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID170839729
Molecular FormulaC36H34N12Na2O6S2
Molecular Weight840.86 g/mol
Exact Mass840.20
IUPAC Namedisodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\CC)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2
InChIKeyMMNFJSXNIHPIPR-UHFFFAOYSA-L
XLogP-3.59
TPSA283.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 170839729) is disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CC/N=c1\[nH]/c(=N/c2ccc(C=Cc3ccc(/N=c4/[nH]/c(=N\CC)[nH]/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is MMNFJSXNIHPIPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2.
What are the key properties of disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 840.86 g/mol, XLogP of -3.59, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-[2-[4-[(4-ethylimino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 170839729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).