dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride

C27H25K2N3O10 — CID 173193556

About dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride

dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride (PubChem CID 173193556) has the molecular formula C27H25K2N3O10 and a molecular weight of 629.70 g/mol. Its IUPAC name is dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride.

Molecular Properties

• Compound Name: dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride
• PubChem CID: 173193556
• Molecular Formula: C27H25K2N3O10
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.08
• IUPAC Name: dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride
• SMILES: O=C(O)CCOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(OCCC(=O)O)cc3O)n2)c(O)c1.[H-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H23N3O10.2K.2H/c31-14-1-4-17(20(32)11-14)25-28-26(18-5-2-15(12-21(18)33)39-9-7-23(35)36)30-27(29-25)19-6-3-16(13-22(19)34)40-10-8-24(37)38;;;;/h1-6,11-13,31-34H,7-10H2,(H,35,36)(H,37,38);;;;/q;2*+1;2*-1
• InChIKey: ZJBXDPVEBYNNCR-UHFFFAOYSA-N
• XLogP: -2.37
• TPSA: 212.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride?

The IUPAC name of dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride (CID 173193556) is dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride.

What is the SMILES notation for dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride?

The canonical SMILES for dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride is O=C(O)CCOc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(OCCC(=O)O)cc3O)n2)c(O)c1.[H-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride?

The InChIKey is ZJBXDPVEBYNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O10.2K.2H/c31-14-1-4-17(20(32)11-14)25-28-26(18-5-2-15(12-21(18)33)39-9-7-23(35)36)30-27(29-25)19-6-3-16(13-22(19)34)40-10-8-24(37)38;;;;/h1-6,11-13,31-34H,7-10H2,(H,35,36)(H,37,38);;;;/q;2*+1;2*-1.

What are the key properties of dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride?

dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride has a molecular weight of 629.70 g/mol, XLogP of -2.37, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;3-[4-[4-[4-(2-carboxyethoxy)-2-hydroxyphenyl]-6-(2,4-dihydroxyphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid;hydride is sourced from PubChem (CID 173193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).