[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium

C11H19N2O4+ — CID 90703472

IUPAC[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
SMILESC[N+](C)(C)CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H18N2O4/c1-13(2,3)8-4-5-11(16)17-12-9(14)6-7-10(12)15/h6-7H,4-5,8H2,1-3H3,(H-,14,15)/p+1
InChIKeyFQRRTIWQJYTFHH-UHFFFAOYSA-O
MW243.28 g/mol
LogP0.34
Rot. Bonds5

About [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium

[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium (PubChem CID 90703472) has the molecular formula C11H19N2O4+ and a molecular weight of 243.28 g/mol. Its IUPAC name is [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
PubChem CID90703472
Molecular FormulaC11H19N2O4+
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
SMILESC[N+](C)(C)CCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H18N2O4/c1-13(2,3)8-4-5-11(16)17-12-9(14)6-7-10(12)15/h6-7H,4-5,8H2,1-3H3,(H-,14,15)/p+1
InChIKeyFQRRTIWQJYTFHH-UHFFFAOYSA-O
XLogP0.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylate
CID 53669639
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium (CID 90703472) is [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium is C[N+](C)(C)CCCC(=O)On1c(O)ccc1O.
What is the InChIKey of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium?
The InChIKey is FQRRTIWQJYTFHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O4/c1-13(2,3)8-4-5-11(16)17-12-9(14)6-7-10(12)15/h6-7H,4-5,8H2,1-3H3,(H-,14,15)/p+1.
What are the key properties of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium?
[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium has a molecular weight of 243.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 90703472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).