1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium

C24H45N2O2+ — CID 71696829

IUPAC1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCOC[n+]1ccn(COC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C24H45N2O2/c1-5-6-7-8-9-10-11-16-27-19-25-14-15-26(18-25)20-28-24-17-22(4)12-13-23(24)21(2)3/h14-15,18,21-24H,5-13,16-17,19-20H2,1-4H3/q+1
InChIKeyXWOGCNBKGWUZRX-UHFFFAOYSA-N
MW393.64 g/mol
LogP5.94
Rot. Bonds14

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

1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium (PubChem CID 71696829) has the molecular formula C24H45N2O2+ and a molecular weight of 393.64 g/mol. Its IUPAC name is 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
PubChem CID71696829
Molecular FormulaC24H45N2O2+
Molecular Weight393.64 g/mol
Exact Mass393.35
IUPAC Name1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCOC[n+]1ccn(COC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C24H45N2O2/c1-5-6-7-8-9-10-11-16-27-19-25-14-15-26(18-25)20-28-24-17-22(4)12-13-23(24)21(2)3/h14-15,18,21-24H,5-13,16-17,19-20H2,1-4H3/q+1
InChIKeyXWOGCNBKGWUZRX-UHFFFAOYSA-N
XLogP5.94
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 55.94
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'}

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Related Compounds

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-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(propoxymethyl)imidazol-3-ium
CID 52921163
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
CID 16681501
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-octylimidazol-1-ium chloride
CID 16681499
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-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazole
CID 122394696
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium?
The IUPAC name of 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium (CID 71696829) is 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium.
What is the SMILES notation for 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium?
The canonical SMILES for 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium is CCCCCCCCCOC[n+]1ccn(COC2CC(C)CCC2C(C)C)c1.
What is the InChIKey of 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium?
The InChIKey is XWOGCNBKGWUZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N2O2/c1-5-6-7-8-9-10-11-16-27-19-25-14-15-26(18-25)20-28-24-17-22(4)12-13-23(24)21(2)3/h14-15,18,21-24H,5-13,16-17,19-20H2,1-4H3/q+1.
What are the key properties of 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium?
1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium has a molecular weight of 393.64 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-3-(nonoxymethyl)imidazol-3-ium is sourced from PubChem (CID 71696829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).