tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid

C24H52N4O17 — CID 173011257

About tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid

tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid (PubChem CID 173011257) has the molecular formula C24H52N4O17 and a molecular weight of 668.69 g/mol. Its IUPAC name is tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
• PubChem CID: 173011257
• Molecular Formula: C24H52N4O17
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.33
• IUPAC Name: tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
• SMILES: O=C(O)CN(CCO)CCO.O=C(O)CN(CCO)CCO.O=C(O)CN(CCO)CCO.O=C(O)CNC(CO)(CO)CO
• InChI: InChI=1S/C6H13NO5.3C6H13NO4/c8-2-6(3-9,4-10)7-1-5(11)12;3*8-3-1-7(2-4-9)5-6(10)11/h7-10H,1-4H2,(H,11,12);3*8-9H,1-5H2,(H,10,11)
• InChIKey: RDLPRJGZXGIMBI-UHFFFAOYSA-N
• XLogP: -7.55
• TPSA: 353.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	-7.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?

The IUPAC name of tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid (CID 173011257) is tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid.

What is the SMILES notation for tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?

The canonical SMILES for tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid is O=C(O)CN(CCO)CCO.O=C(O)CN(CCO)CCO.O=C(O)CN(CCO)CCO.O=C(O)CNC(CO)(CO)CO.

What is the InChIKey of tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?

The InChIKey is RDLPRJGZXGIMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5.3C6H13NO4/c8-2-6(3-9,4-10)7-1-5(11)12;3*8-3-1-7(2-4-9)5-6(10)11/h7-10H,1-4H2,(H,11,12);3*8-9H,1-5H2,(H,10,11).

What are the key properties of tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid?

tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid has a molecular weight of 668.69 g/mol, XLogP of -7.55, 24 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 173011257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).