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

C18H33N2O2+ — CID 52921163

IUPAC1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium
SMILESCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C18H33N2O2/c1-5-10-21-13-19-8-9-20(12-19)14-22-18-11-16(4)6-7-17(18)15(2)3/h8-9,12,15-18H,5-7,10-11,13-14H2,1-4H3/q+1/t16-,17+,18-/m1/s1
InChIKeyQEBOJPOALWFFRJ-FGTMMUONSA-N
MW309.47 g/mol
LogP3.59
Rot. Bonds8

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

1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium (PubChem CID 52921163) has the molecular formula C18H33N2O2+ and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium
PubChem CID52921163
Molecular FormulaC18H33N2O2+
Molecular Weight309.47 g/mol
Exact Mass309.25
IUPAC Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium
SMILESCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C18H33N2O2/c1-5-10-21-13-19-8-9-20(12-19)14-22-18-11-16(4)6-7-17(18)15(2)3/h8-9,12,15-18H,5-7,10-11,13-14H2,1-4H3/q+1/t16-,17+,18-/m1/s1
InChIKeyQEBOJPOALWFFRJ-FGTMMUONSA-N
XLogP3.59
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
CID 71696829
1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
CID 52921240
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
CID 52921237
1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride
CID 16681463
1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
CID 91824200
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-octylimidazol-1-ium chloride
CID 16681499
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
CID 16681501
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazole
CID 122394696
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium?
The IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium (CID 52921163) is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium.
What is the SMILES notation for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium?
The canonical SMILES for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium is CCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium?
The InChIKey is QEBOJPOALWFFRJ-FGTMMUONSA-N. The full InChI is InChI=1S/C18H33N2O2/c1-5-10-21-13-19-8-9-20(12-19)14-22-18-11-16(4)6-7-17(18)15(2)3/h8-9,12,15-18H,5-7,10-11,13-14H2,1-4H3/q+1/t16-,17+,18-/m1/s1.
What are the key properties of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium?
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium has a molecular weight of 309.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium is sourced from PubChem (CID 52921163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).