2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium

C14H22ClNO4 — CID 171832787

IUPAC2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium
SMILESCCOCC[N+](C)(C)C.O=C(O)c1cccc(Cl)c1[O-]
InChIInChI=1S/C7H5ClO3.C7H18NO/c8-5-3-1-2-4(6(5)9)7(10)11;1-5-9-7-6-8(2,3)4/h1-3,9H,(H,10,11);5-7H2,1-4H3/q;+1/p-1
InChIKeyJVGHDKKIGASJCE-UHFFFAOYSA-M
MW303.79 g/mol
LogP1.84
Rot. Bonds5

About 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium

2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium (PubChem CID 171832787) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium
PubChem CID171832787
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium
SMILESCCOCC[N+](C)(C)C.O=C(O)c1cccc(Cl)c1[O-]
InChIInChI=1S/C7H5ClO3.C7H18NO/c8-5-3-1-2-4(6(5)9)7(10)11;1-5-9-7-6-8(2,3)4/h1-3,9H,(H,10,11);5-7H2,1-4H3/q;+1/p-1
InChIKeyJVGHDKKIGASJCE-UHFFFAOYSA-M
XLogP1.84
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium?
The IUPAC name of 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium (CID 171832787) is 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium?
The canonical SMILES for 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium is CCOCC[N+](C)(C)C.O=C(O)c1cccc(Cl)c1[O-].
What is the InChIKey of 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium?
The InChIKey is JVGHDKKIGASJCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClO3.C7H18NO/c8-5-3-1-2-4(6(5)9)7(10)11;1-5-9-7-6-8(2,3)4/h1-3,9H,(H,10,11);5-7H2,1-4H3/q;+1/p-1.
What are the key properties of 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium?
2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium has a molecular weight of 303.79 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-6-chlorophenolate;2-ethoxyethyl(trimethyl)azanium is sourced from PubChem (CID 171832787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).