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

C27H35N2O3+ — CID 534401

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate
SMILESCOc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C27H35N2O3/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/q+1
InChIKeyRQHITANMALXEGI-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.15
Rot. Bonds6

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

(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate (PubChem CID 534401) has the molecular formula C27H35N2O3+ and a molecular weight of 435.59 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate
PubChem CID534401
Molecular FormulaC27H35N2O3+
Molecular Weight435.59 g/mol
Exact Mass435.26
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate
SMILESCOc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1
InChIInChI=1S/C27H35N2O3/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/q+1
InChIKeyRQHITANMALXEGI-UHFFFAOYSA-N
XLogP5.15
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.15
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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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?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate (CID 534401) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate is COc1ccc(-c2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate?
The InChIKey is RQHITANMALXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O3/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/q+1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[2-(4-methoxyphenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate has a molecular weight of 435.59 g/mol, XLogP of 5.15, 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 is sourced from PubChem (CID 534401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).