1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol

C20H36N2O3 — CID 91285928

IUPAC1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCNCCO)c1O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H36N2O3/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)22(18(16)25)9-7-21-8-10-23/h12,21,23-25H,1,7-11,13-14H2,2-6H3
InChIKeySPYDOOLEHWKIPQ-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.43
Rot. Bonds10

About 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol

1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol (PubChem CID 91285928) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
PubChem CID91285928
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
SMILESC=C(Cc1cc(O)n(CCNCCO)c1O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H36N2O3/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)22(18(16)25)9-7-21-8-10-23/h12,21,23-25H,1,7-11,13-14H2,2-6H3
InChIKeySPYDOOLEHWKIPQ-UHFFFAOYSA-N
XLogP3.43
TPSA77.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol (CID 91285928) is 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol is C=C(Cc1cc(O)n(CCNCCO)c1O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
The InChIKey is SPYDOOLEHWKIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-15(13-20(5,6)14-19(2,3)4)11-16-12-17(24)22(18(16)25)9-7-21-8-10-23/h12,21,23-25H,1,7-11,13-14H2,2-6H3.
What are the key properties of 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol?
1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol has a molecular weight of 352.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethylamino)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol is sourced from PubChem (CID 91285928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).