(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride

C27H35ClN2O3 — CID 2834416

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
SMILESCOc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C27H35N2O3.ClH/c1-18(2)22-15-10-19(3)16-25(22)32-26(30)17-29-24-9-7-6-8-23(24)28(4)27(29)20-11-13-21(31-5)14-12-20;/h6-9,11-14,18-19,22,25H,10,15-17H2,1-5H3;1H/q+1;/p-1
InChIKeyXCYWIOMRWLOADN-UHFFFAOYSA-M
MW471.04 g/mol
LogP2.15
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride

(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride (PubChem CID 2834416) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
PubChem CID2834416
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride
SMILESCOc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIInChI=1S/C27H35N2O3.ClH/c1-18(2)22-15-10-19(3)16-25(22)32-26(30)17-29-24-9-7-6-8-23(24)28(4)27(29)20-11-13-21(31-5)14-12-20;/h6-9,11-14,18-19,22,25H,10,15-17H2,1-5H3;1H/q+1;/p-1
InChIKeyXCYWIOMRWLOADN-UHFFFAOYSA-M
XLogP2.15
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 52.15
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

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
1-(2-Isopropyl-5-methyl-cyclohexyloxycarbonylmethyl)-3-methyl-2-phenyl-3H-benzoimidazol-1-ium
CID 2834423
[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]methanone
CID 10917690
[1-[(2-Methoxyphenyl)methyl]benzimidazol-2-yl]methanol
CID 755585
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
2-isopropyl-5-methylcyclohexyl [2-(4-methoxyphenyl)-1-methyl-3H-benzimidazol-3-yl]acetate
CID 534401
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809
1-benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
CID 4754175
1-[(2-Methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 830207

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride (CID 2834416) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride is COc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-].
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
The InChIKey is XCYWIOMRWLOADN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N2O3.ClH/c1-18(2)22-15-10-19(3)16-25(22)32-26(30)17-29-24-9-7-6-8-23(24)28(4)27(29)20-11-13-21(31-5)14-12-20;/h6-9,11-14,18-19,22,25H,10,15-17H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride has a molecular weight of 471.04 g/mol, XLogP of 2.15, 6 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-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate chloride is sourced from PubChem (CID 2834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).