tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C36H36N12Na4O14S4+4 — CID 170850355

About tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 170850355) has the molecular formula C36H36N12Na4O14S4+4 and a molecular weight of 1080.98 g/mol. Its IUPAC name is tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 170850355
• Molecular Formula: C36H36N12Na4O14S4+4
• Molecular Weight: 1080.98 g/mol
• Exact Mass: 1080.09
• IUPAC Name: tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cccc(/N=c2\[nH]/c(=N/CCO)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]/c(=N\CCO)[nH]/c(=N\c6cccc(S(=O)(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/b8-7+
• InChIKey: HECFMGCMMKUMIN-YZNHWISSSA-N
• XLogP: -12.46
• TPSA: 426.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.98
LogP ≤ 5	-12.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 170850355) is tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(/N=c2\[nH]/c(=N/CCO)[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]/c(=N\CCO)[nH]/c(=N\c6cccc(S(=O)(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is HECFMGCMMKUMIN-YZNHWISSSA-N. The full InChI is InChI=1S/C36H36N12O14S4.4Na/c49-15-13-37-31-43-33(39-23-3-1-5-27(17-23)63(51,52)53)47-35(45-31)41-25-11-9-21(29(19-25)65(57,58)59)7-8-22-10-12-26(20-30(22)66(60,61)62)42-36-46-32(38-14-16-50)44-34(48-36)40-24-4-2-6-28(18-24)64(54,55)56;;;;/h1-12,17-20,49-50H,13-16H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;;;/q;4*+1/b8-7+;;;;.

What are the key properties of tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1080.98 g/mol, XLogP of -12.46, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 170850355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).