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

C16H29ClN2O — CID 16681463

IUPAC1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride
SMILESCCn1cc[n+](CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C16H29N2O.ClH/c1-5-17-8-9-18(11-17)12-19-16-10-14(4)6-7-15(16)13(2)3;/h8-9,11,13-16H,5-7,10,12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16-;/m1./s1
InChIKeyQVUMCRMBCSIICD-GBEOHXTHSA-M
MW300.87 g/mol
LogP0.23
Rot. Bonds5

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

1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride (PubChem CID 16681463) has the molecular formula C16H29ClN2O and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride
PubChem CID16681463
Molecular FormulaC16H29ClN2O
Molecular Weight300.87 g/mol
Exact Mass300.20
IUPAC Name1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride
SMILESCCn1cc[n+](CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-]
InChIInChI=1S/C16H29N2O.ClH/c1-5-17-8-9-18(11-17)12-19-16-10-14(4)6-7-15(16)13(2)3;/h8-9,11,13-16H,5-7,10,12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16-;/m1./s1
InChIKeyQVUMCRMBCSIICD-GBEOHXTHSA-M
XLogP0.23
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.87
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-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-[[(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-(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-methyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-1-ium tetrafluoroborate
CID 91824200
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazole
CID 122394696
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride?
The IUPAC name of 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride (CID 16681463) is 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride.
What is the SMILES notation for 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride?
The canonical SMILES for 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride is CCn1cc[n+](CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.[Cl-].
What is the InChIKey of 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride?
The InChIKey is QVUMCRMBCSIICD-GBEOHXTHSA-M. The full InChI is InChI=1S/C16H29N2O.ClH/c1-5-17-8-9-18(11-17)12-19-16-10-14(4)6-7-15(16)13(2)3;/h8-9,11,13-16H,5-7,10,12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16-;/m1./s1.
What are the key properties of 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride?
1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride has a molecular weight of 300.87 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]imidazol-3-ium chloride is sourced from PubChem (CID 16681463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).