4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium

C13H20NO4+ — CID 164708023

IUPAC4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium
SMILESC[N+](C)(CCCCC(=O)O)c1cccc(O)c1O
InChIInChI=1S/C13H19NO4/c1-14(2,9-4-3-8-12(16)17)10-6-5-7-11(15)13(10)18/h5-7H,3-4,8-9H2,1-2H3,(H2-,15,16,17,18)/p+1
InChIKeyOIVNUEPOGZMNPO-UHFFFAOYSA-O
MW254.31 g/mol
LogP1.92
Rot. Bonds6

About 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium

4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium (PubChem CID 164708023) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium.

Molecular Properties

Compound Name4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium
PubChem CID164708023
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium
SMILESC[N+](C)(CCCCC(=O)O)c1cccc(O)c1O
InChIInChI=1S/C13H19NO4/c1-14(2,9-4-3-8-12(16)17)10-6-5-7-11(15)13(10)18/h5-7H,3-4,8-9H2,1-2H3,(H2-,15,16,17,18)/p+1
InChIKeyOIVNUEPOGZMNPO-UHFFFAOYSA-O
XLogP1.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium?
The IUPAC name of 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium (CID 164708023) is 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium.
What is the SMILES notation for 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium?
The canonical SMILES for 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium is C[N+](C)(CCCCC(=O)O)c1cccc(O)c1O.
What is the InChIKey of 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium?
The InChIKey is OIVNUEPOGZMNPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO4/c1-14(2,9-4-3-8-12(16)17)10-6-5-7-11(15)13(10)18/h5-7H,3-4,8-9H2,1-2H3,(H2-,15,16,17,18)/p+1.
What are the key properties of 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium?
4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium has a molecular weight of 254.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-(2,3-dihydroxyphenyl)-dimethylazanium is sourced from PubChem (CID 164708023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).