[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate

C23H33N2O2+ — CID 129230805

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
SMILESC/C=C/c1n(CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C23H33N2O2/c1-6-9-22-24(5)19-10-7-8-11-20(19)25(22)15-23(26)27-21-14-17(4)12-13-18(21)16(2)3/h6-11,16-18,21H,12-15H2,1-5H3/q+1/b9-6+/t17-,18?,21-/m1/s1
InChIKeyPPTOEHLECYVKNA-AGPWZYSVSA-N
MW369.53 g/mol
LogP4.50
Rot. Bonds5

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate (PubChem CID 129230805) has the molecular formula C23H33N2O2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
PubChem CID129230805
Molecular FormulaC23H33N2O2+
Molecular Weight369.53 g/mol
Exact Mass369.25
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate
SMILESC/C=C/c1n(CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C23H33N2O2/c1-6-9-22-24(5)19-10-7-8-11-20(19)25(22)15-23(26)27-21-14-17(4)12-13-18(21)16(2)3/h6-11,16-18,21H,12-15H2,1-5H3/q+1/b9-6+/t17-,18?,21-/m1/s1
InChIKeyPPTOEHLECYVKNA-AGPWZYSVSA-N
XLogP4.50
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
CID 159207063
(5-methyl-2-propan-2-ylcyclohexyl) 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
CID 3092516
[(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
[(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-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
CID 157252972
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
CID 129374865
[(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
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230731
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide
CID 160664829

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate (CID 129230805) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate is C/C=C/c1n(CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate?
The InChIKey is PPTOEHLECYVKNA-AGPWZYSVSA-N. The full InChI is InChI=1S/C23H33N2O2/c1-6-9-22-24(5)19-10-7-8-11-20(19)25(22)15-23(26)27-21-14-17(4)12-13-18(21)16(2)3/h6-11,16-18,21H,12-15H2,1-5H3/q+1/b9-6+/t17-,18?,21-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate?
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate has a molecular weight of 369.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(E)-prop-1-enyl]benzimidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 129230805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).