2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide

C27H34BrN3O2 — CID 87512745

IUPAC2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide
SMILESCCOCCn1cc[n+]([C@H]2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c1C.[Br-]
InChIInChI=1S/C27H33N3O2.BrH/c1-3-32-19-18-29-16-17-30(21(29)2)25-15-14-24(20-25)27(26(28)31,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,16-17,24-25H,3,14-15,18-20H2,1-2H3,(H-,28,31);1H/t24-,25+;/m1./s1
InChIKeyNHSOPKVUUVAZKQ-KGQXAQPSSA-N
MW512.49 g/mol
LogP0.94
Rot. Bonds9

About 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide

2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide (PubChem CID 87512745) has the molecular formula C27H34BrN3O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide.

Molecular Properties

Compound Name2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide
PubChem CID87512745
Molecular FormulaC27H34BrN3O2
Molecular Weight512.49 g/mol
Exact Mass511.18
IUPAC Name2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide
SMILESCCOCCn1cc[n+]([C@H]2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c1C.[Br-]
InChIInChI=1S/C27H33N3O2.BrH/c1-3-32-19-18-29-16-17-30(21(29)2)25-15-14-24(20-25)27(26(28)31,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,16-17,24-25H,3,14-15,18-20H2,1-2H3,(H-,28,31);1H/t24-,25+;/m1./s1
InChIKeyNHSOPKVUUVAZKQ-KGQXAQPSSA-N
XLogP0.94
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide?
The IUPAC name of 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide (CID 87512745) is 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide.
What is the SMILES notation for 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide?
The canonical SMILES for 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide is CCOCCn1cc[n+]([C@H]2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c1C.[Br-].
What is the InChIKey of 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide?
The InChIKey is NHSOPKVUUVAZKQ-KGQXAQPSSA-N. The full InChI is InChI=1S/C27H33N3O2.BrH/c1-3-32-19-18-29-16-17-30(21(29)2)25-15-14-24(20-25)27(26(28)31,22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-13,16-17,24-25H,3,14-15,18-20H2,1-2H3,(H-,28,31);1H/t24-,25+;/m1./s1.
What are the key properties of 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide?
2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide has a molecular weight of 512.49 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[3-(2-ethoxyethyl)-2-methylimidazol-1-ium-1-yl]cyclopentyl]-2,2-diphenylacetamide bromide is sourced from PubChem (CID 87512745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).