3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C30H27F3N3O8+ — CID 145120969

IUPAC3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)O)c2)c2ccc(OCCO)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O6.C2HF3O2/c1-2-29-24-15-20(37-13-12-32)10-11-23(24)30(16-18-6-5-7-19(14-18)28(35)36)25(29)17-31-26(33)21-8-3-4-9-22(21)27(31)34;3-2(4,5)1(6)7/h3-11,14-15,32H,2,12-13,16-17H2,1H3;(H,6,7)/p+1
InChIKeyAFKVHMLOJWXZCN-UHFFFAOYSA-O
MW614.55 g/mol
LogP3.50
Rot. Bonds9

About 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 145120969) has the molecular formula C30H27F3N3O8+ and a molecular weight of 614.55 g/mol. Its IUPAC name is 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID145120969
Molecular FormulaC30H27F3N3O8+
Molecular Weight614.55 g/mol
Exact Mass614.17
IUPAC Name3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)O)c2)c2ccc(OCCO)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O6.C2HF3O2/c1-2-29-24-15-20(37-13-12-32)10-11-23(24)30(16-18-6-5-7-19(14-18)28(35)36)25(29)17-31-26(33)21-8-3-4-9-22(21)27(31)34;3-2(4,5)1(6)7/h3-11,14-15,32H,2,12-13,16-17H2,1H3;(H,6,7)/p+1
InChIKeyAFKVHMLOJWXZCN-UHFFFAOYSA-O
XLogP3.50
TPSA150.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
CID 162308628
3-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzimidazol-1-ium-5-yl]oxy-2,2-difluorobut-3-enoic acid
CID 130394691
1-[2-[2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-6-(2-hydroxyethoxy)benzimidazol-3-ium-1-yl]ethoxy]ethyl]-N,N-dimethyl-6-oxopyridine-3-carboxamide
CID 122418563
2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
CID 145421512
3,5-diamino-6-chloro-N-[[3-ethyl-5-(2-hydroxyethoxy)-1-[[3-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 162320378
2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid
CID 122420218
N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 55919971
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
3-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetyl]amino]benzoic acid
CID 10252097
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 145120969) is 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)O)c2)c2ccc(OCCO)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AFKVHMLOJWXZCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25N3O6.C2HF3O2/c1-2-29-24-15-20(37-13-12-32)10-11-23(24)30(16-18-6-5-7-19(14-18)28(35)36)25(29)17-31-26(33)21-8-3-4-9-22(21)27(31)34;3-2(4,5)1(6)7/h3-11,14-15,32H,2,12-13,16-17H2,1H3;(H,6,7)/p+1.
What are the key properties of 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145120969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).