1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium

C15H27N2O+ — CID 11577366

IUPAC1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCn1cc[n+](C)c1
InChIInChI=1S/C15H27N2O/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17/h7-8,10,12-15H,5-6,9,11H2,1-4H3/q+1/t13-,14+,15-/m0/s1
InChIKeyWXPUXZNAGPBXRP-ZNMIVQPWSA-N
MW251.39 g/mol
LogP2.75
Rot. Bonds4

About 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium

1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium (PubChem CID 11577366) has the molecular formula C15H27N2O+ and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
PubChem CID11577366
Molecular FormulaC15H27N2O+
Molecular Weight251.39 g/mol
Exact Mass251.21
IUPAC Name1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OCn1cc[n+](C)c1
InChIInChI=1S/C15H27N2O/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17/h7-8,10,12-15H,5-6,9,11H2,1-4H3/q+1/t13-,14+,15-/m0/s1
InChIKeyWXPUXZNAGPBXRP-ZNMIVQPWSA-N
XLogP2.75
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium (CID 11577366) is 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The InChIKey is WXPUXZNAGPBXRP-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H27N2O/c1-12(2)14-6-5-13(3)9-15(14)18-11-17-8-7-16(4)10-17/h7-8,10,12-15H,5-6,9,11H2,1-4H3/q+1/t13-,14+,15-/m0/s1.
What are the key properties of 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium has a molecular weight of 251.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium is sourced from PubChem (CID 11577366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).