6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate

C16H28N2O5 — CID 166450120

IUPAC6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
SMILESCOCCOCCOCCn1cc[n+](CCCCCC(=O)[O-])c1
InChIInChI=1S/C16H28N2O5/c1-21-11-12-23-14-13-22-10-9-18-8-7-17(15-18)6-4-2-3-5-16(19)20/h7-8,15H,2-6,9-14H2,1H3
InChIKeyDQHLQVHHPJWWNQ-UHFFFAOYSA-N
MW328.41 g/mol
LogP-0.23
Rot. Bonds15

About 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate

6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate (PubChem CID 166450120) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate.

Molecular Properties

Compound Name6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
PubChem CID166450120
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
SMILESCOCCOCCOCCn1cc[n+](CCCCCC(=O)[O-])c1
InChIInChI=1S/C16H28N2O5/c1-21-11-12-23-14-13-22-10-9-18-8-7-17(15-18)6-4-2-3-5-16(19)20/h7-8,15H,2-6,9-14H2,1H3
InChIKeyDQHLQVHHPJWWNQ-UHFFFAOYSA-N
XLogP-0.23
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate?
The IUPAC name of 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate (CID 166450120) is 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate.
What is the SMILES notation for 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate?
The canonical SMILES for 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate is COCCOCCOCCn1cc[n+](CCCCCC(=O)[O-])c1.
What is the InChIKey of 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate?
The InChIKey is DQHLQVHHPJWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-21-11-12-23-14-13-22-10-9-18-8-7-17(15-18)6-4-2-3-5-16(19)20/h7-8,15H,2-6,9-14H2,1H3.
What are the key properties of 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate?
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate has a molecular weight of 328.41 g/mol, XLogP of -0.23, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate is sourced from PubChem (CID 166450120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).