1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium

C15H27N2+ — CID 88868801

IUPAC1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium
SMILESCCn1cc[n+](CC2CCC(C(C)C)CC2)c1
InChIInChI=1S/C15H27N2/c1-4-16-9-10-17(12-16)11-14-5-7-15(8-6-14)13(2)3/h9-10,12-15H,4-8,11H2,1-3H3/q+1
InChIKeyIVPOFWAQMGOHAP-UHFFFAOYSA-N
MW235.39 g/mol
LogP3.26
Rot. Bonds4

About 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium

1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium (PubChem CID 88868801) has the molecular formula C15H27N2+ and a molecular weight of 235.39 g/mol. Its IUPAC name is 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium
PubChem CID88868801
Molecular FormulaC15H27N2+
Molecular Weight235.39 g/mol
Exact Mass235.22
IUPAC Name1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium
SMILESCCn1cc[n+](CC2CCC(C(C)C)CC2)c1
InChIInChI=1S/C15H27N2/c1-4-16-9-10-17(12-16)11-14-5-7-15(8-6-14)13(2)3/h9-10,12-15H,4-8,11H2,1-3H3/q+1
InChIKeyIVPOFWAQMGOHAP-UHFFFAOYSA-N
XLogP3.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium?
The IUPAC name of 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium (CID 88868801) is 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium?
The canonical SMILES for 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium is CCn1cc[n+](CC2CCC(C(C)C)CC2)c1.
What is the InChIKey of 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium?
The InChIKey is IVPOFWAQMGOHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2/c1-4-16-9-10-17(12-16)11-14-5-7-15(8-6-14)13(2)3/h9-10,12-15H,4-8,11H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium?
1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium has a molecular weight of 235.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium is sourced from PubChem (CID 88868801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).