N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate

C13H21N3O — CID 153315476

IUPACN-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate
SMILESCCn1cc[n+](C)c1/C([O-])=N/C1CCCCC1
InChIInChI=1S/C13H21N3O/c1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3
InChIKeyVRDGBBJCFNLVHL-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.77
Rot. Bonds3

About N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate

N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate (PubChem CID 153315476) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate
PubChem CID153315476
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate
SMILESCCn1cc[n+](C)c1/C([O-])=N/C1CCCCC1
InChIInChI=1S/C13H21N3O/c1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3
InChIKeyVRDGBBJCFNLVHL-UHFFFAOYSA-N
XLogP0.77
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate?
The IUPAC name of N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate (CID 153315476) is N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate.
What is the SMILES notation for N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate?
The canonical SMILES for N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate is CCn1cc[n+](C)c1/C([O-])=N/C1CCCCC1.
What is the InChIKey of N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate?
The InChIKey is VRDGBBJCFNLVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3.
What are the key properties of N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate?
N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate has a molecular weight of 235.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate is sourced from PubChem (CID 153315476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).