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

C23H43ClN2O — CID 16681501

IUPAC1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
SMILESCCCCCCCCCn1cc[n+](CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C23H43N2O.ClH/c1-5-6-7-8-9-10-11-14-24-15-16-25(18-24)19-26-23-17-21(4)12-13-22(23)20(2)3;/h15-16,18,20-23H,5-14,17,19H2,1-4H3;1H/q+1;/p-1/t21-,22+,23-;/m1./s1
InChIKeyJFZJIDWUSPFKSK-HZLAGBECSA-M
MW399.06 g/mol
LogP2.97
Rot. Bonds12

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

1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride (PubChem CID 16681501) has the molecular formula C23H43ClN2O and a molecular weight of 399.06 g/mol. Its IUPAC name is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
PubChem CID16681501
Molecular FormulaC23H43ClN2O
Molecular Weight399.06 g/mol
Exact Mass398.31
IUPAC Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride
SMILESCCCCCCCCCn1cc[n+](CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C23H43N2O.ClH/c1-5-6-7-8-9-10-11-14-24-15-16-25(18-24)19-26-23-17-21(4)12-13-22(23)20(2)3;/h15-16,18,20-23H,5-14,17,19H2,1-4H3;1H/q+1;/p-1/t21-,22+,23-;/m1./s1
InChIKeyJFZJIDWUSPFKSK-HZLAGBECSA-M
XLogP2.97
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.06
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[(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-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-(nonoxymethyl)imidazol-3-ium chloride
CID 52921237
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-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
CID 91824200
dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
CID 11516047
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride?
The IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride (CID 16681501) is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride.
What is the SMILES notation for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride?
The canonical SMILES for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride is CCCCCCCCCn1cc[n+](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-nonylimidazol-1-ium chloride?
The InChIKey is JFZJIDWUSPFKSK-HZLAGBECSA-M. The full InChI is InChI=1S/C23H43N2O.ClH/c1-5-6-7-8-9-10-11-14-24-15-16-25(18-24)19-26-23-17-21(4)12-13-22(23)20(2)3;/h15-16,18,20-23H,5-14,17,19H2,1-4H3;1H/q+1;/p-1/t21-,22+,23-;/m1./s1.
What are the key properties of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride?
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride has a molecular weight of 399.06 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-nonylimidazol-1-ium chloride is sourced from PubChem (CID 16681501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).