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

C25H47N2O2+ — CID 52921240

IUPAC1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
SMILESCCCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C25H47N2O2/c1-5-6-7-8-9-10-11-12-17-28-20-26-15-16-27(19-26)21-29-25-18-23(4)13-14-24(25)22(2)3/h15-16,19,22-25H,5-14,17-18,20-21H2,1-4H3/q+1/t23-,24+,25-/m1/s1
InChIKeyUGQAQFVEXSNZFF-DSNGMDLFSA-N
MW407.66 g/mol
LogP6.33
Rot. Bonds15

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

1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium (PubChem CID 52921240) has the molecular formula C25H47N2O2+ and a molecular weight of 407.66 g/mol. Its IUPAC name is 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
PubChem CID52921240
Molecular FormulaC25H47N2O2+
Molecular Weight407.66 g/mol
Exact Mass407.36
IUPAC Name1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium
SMILESCCCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C25H47N2O2/c1-5-6-7-8-9-10-11-12-17-28-20-26-15-16-27(19-26)21-29-25-18-23(4)13-14-24(25)22(2)3/h15-16,19,22-25H,5-14,17-18,20-21H2,1-4H3/q+1/t23-,24+,25-/m1/s1
InChIKeyUGQAQFVEXSNZFF-DSNGMDLFSA-N
XLogP6.33
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.66
LogP ≤ 56.33
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-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-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-[[(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-octylimidazol-1-ium chloride
CID 16681499
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
CID 16681501
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-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The IUPAC name of 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium (CID 52921240) is 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium.
What is the SMILES notation for 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The canonical SMILES for 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium is CCCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
The InChIKey is UGQAQFVEXSNZFF-DSNGMDLFSA-N. The full InChI is InChI=1S/C25H47N2O2/c1-5-6-7-8-9-10-11-12-17-28-20-26-15-16-27(19-26)21-29-25-18-23(4)13-14-24(25)22(2)3/h15-16,19,22-25H,5-14,17-18,20-21H2,1-4H3/q+1/t23-,24+,25-/m1/s1.
What are the key properties of 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium?
1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium has a molecular weight of 407.66 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethyl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium is sourced from PubChem (CID 52921240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).