(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate

C28H37N2O3+ — CID 3092516

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
SMILESCc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C28H37N2O3/c1-19(2)22-15-14-20(3)16-26(22)33-28(31)17-30-24-12-8-7-11-23(24)29(5)27(30)18-32-25-13-9-6-10-21(25)4/h6-13,19-20,22,26H,14-18H2,1-5H3/q+1
InChIKeyOHZBSGJYECCCNY-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.36
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (PubChem CID 3092516) has the molecular formula C28H37N2O3+ and a molecular weight of 449.62 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
PubChem CID3092516
Molecular FormulaC28H37N2O3+
Molecular Weight449.62 g/mol
Exact Mass449.28
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
SMILESCc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C28H37N2O3/c1-19(2)22-15-14-20(3)16-26(22)33-28(31)17-30-24-12-8-7-11-23(24)29(5)27(30)18-32-25-13-9-6-10-21(25)4/h6-13,19-20,22,26H,14-18H2,1-5H3/q+1
InChIKeyOHZBSGJYECCCNY-UHFFFAOYSA-N
XLogP5.36
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
CID 129374865
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
CID 129230805
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 159217590
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
CID 159207063
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 157252972
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide
CID 159885659
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide
CID 160664829
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide
CID 157430454
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 129230372
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate
CID 51722847
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230634

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (CID 3092516) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
The InChIKey is OHZBSGJYECCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O3/c1-19(2)22-15-14-20(3)16-26(22)33-28(31)17-30-24-12-8-7-11-23(24)29(5)27(30)18-32-25-13-9-6-10-21(25)4/h6-13,19-20,22,26H,14-18H2,1-5H3/q+1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate has a molecular weight of 449.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 3092516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).