ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

C19H26N2O6 — CID 159001696

IUPACethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESC=C.CNCc1[nH]c(C(=O)O)c(CO)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H22N2O6.C2H4/c1-18-4-14-15(13(8-23)16(19-14)17(24)25)10-3-2-9(5-20)11(6-21)12(10)7-22;1-2/h2-3,18-23H,4-8H2,1H3,(H,24,25);1-2H2
InChIKeyJRKJGKMGHQQTLA-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.87
Rot. Bonds8

About ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 159001696) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Nameethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID159001696
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nameethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESC=C.CNCc1[nH]c(C(=O)O)c(CO)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H22N2O6.C2H4/c1-18-4-14-15(13(8-23)16(19-14)17(24)25)10-3-2-9(5-20)11(6-21)12(10)7-22;1-2/h2-3,18-23H,4-8H2,1H3,(H,24,25);1-2H2
InChIKeyJRKJGKMGHQQTLA-UHFFFAOYSA-N
XLogP0.87
TPSA146.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 50.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 159001696) is ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is C=C.CNCc1[nH]c(C(=O)O)c(CO)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JRKJGKMGHQQTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6.C2H4/c1-18-4-14-15(13(8-23)16(19-14)17(24)25)10-3-2-9(5-20)11(6-21)12(10)7-22;1-2/h2-3,18-23H,4-8H2,1H3,(H,24,25);1-2H2.
What are the key properties of ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 0.87, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 159001696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).