sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium

C16H32N2NaO+ — CID 172755056

IUPACsodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCC1=NCC[N+]1([O-])CC.[Na+]
InChIInChI=1S/C16H32N2O.Na/c1-3-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16,19)4-2;/h3-15H2,1-2H3;/q;+1
InChIKeyKXDXNEPFRWPJNI-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.66
Rot. Bonds11

About sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium

sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium (PubChem CID 172755056) has the molecular formula C16H32N2NaO+ and a molecular weight of 291.44 g/mol. Its IUPAC name is sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Namesodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
PubChem CID172755056
Molecular FormulaC16H32N2NaO+
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Namesodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCC1=NCC[N+]1([O-])CC.[Na+]
InChIInChI=1S/C16H32N2O.Na/c1-3-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16,19)4-2;/h3-15H2,1-2H3;/q;+1
InChIKeyKXDXNEPFRWPJNI-UHFFFAOYSA-N
XLogP1.66
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium (CID 172755056) is sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCC1=NCC[N+]1([O-])CC.[Na+].
What is the InChIKey of sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium?
The InChIKey is KXDXNEPFRWPJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O.Na/c1-3-5-6-7-8-9-10-11-12-13-16-17-14-15-18(16,19)4-2;/h3-15H2,1-2H3;/q;+1.
What are the key properties of sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium?
sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium has a molecular weight of 291.44 g/mol, XLogP of 1.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 172755056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).