N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate

C11H17N3O — CID 138726009

IUPACN-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCn1cc[n+](C)c1/C([O-])=N/C1CCCC1
InChIInChI=1S/C11H17N3O/c1-13-7-8-14(2)11(13)10(15)12-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3
InChIKeyBYHWVEJWPIRBIW-UHFFFAOYSA-N
MW207.28 g/mol
LogP-0.10
Rot. Bonds2

About N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate

N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate (PubChem CID 138726009) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate.

Molecular Properties

Compound NameN-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate
PubChem CID138726009
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCn1cc[n+](C)c1/C([O-])=N/C1CCCC1
InChIInChI=1S/C11H17N3O/c1-13-7-8-14(2)11(13)10(15)12-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3
InChIKeyBYHWVEJWPIRBIW-UHFFFAOYSA-N
XLogP-0.10
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 5-0.10
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-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate?
The IUPAC name of N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate (CID 138726009) is N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate.
What is the SMILES notation for N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate?
The canonical SMILES for N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate is Cn1cc[n+](C)c1/C([O-])=N/C1CCCC1.
What is the InChIKey of N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate?
The InChIKey is BYHWVEJWPIRBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-13-7-8-14(2)11(13)10(15)12-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3.
What are the key properties of N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate?
N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate has a molecular weight of 207.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate is sourced from PubChem (CID 138726009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).