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

C24H45ClN2O2 — CID 52921237

IUPAC1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
SMILESCCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C24H45N2O2.ClH/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;1H/q+1;/p-1/t22-,23+,24-;/m1./s1
InChIKeyKBOCMAQGYFGDAW-SJUVJREQSA-M
MW429.09 g/mol
LogP2.94
Rot. Bonds14

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

1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride (PubChem CID 52921237) has the molecular formula C24H45ClN2O2 and a molecular weight of 429.09 g/mol. Its IUPAC name is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride.

Molecular Properties

Compound Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
PubChem CID52921237
Molecular FormulaC24H45ClN2O2
Molecular Weight429.09 g/mol
Exact Mass428.32
IUPAC Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
SMILESCCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C24H45N2O2.ClH/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;1H/q+1;/p-1/t22-,23+,24-;/m1./s1
InChIKeyKBOCMAQGYFGDAW-SJUVJREQSA-M
XLogP2.94
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.09
LogP ≤ 52.94
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-[(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-(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-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazole
CID 122394696
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride?
The IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride (CID 52921237) is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride.
What is the SMILES notation for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride?
The canonical SMILES for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride is CCCCCCCCCOC[n+]1ccn(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-].
What is the InChIKey of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride?
The InChIKey is KBOCMAQGYFGDAW-SJUVJREQSA-M. The full InChI is InChI=1S/C24H45N2O2.ClH/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;1H/q+1;/p-1/t22-,23+,24-;/m1./s1.
What are the key properties of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride?
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride has a molecular weight of 429.09 g/mol, XLogP of 2.94, 14 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-(nonoxymethyl)imidazol-3-ium chloride is sourced from PubChem (CID 52921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).