2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid

C22H22N3O5+ — CID 122420218

IUPAC2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid
SMILESCCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](C)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C22H21N3O5/c1-3-10-24-18-11-14(30-13-20(26)27)8-9-17(18)23(2)19(24)12-25-21(28)15-6-4-5-7-16(15)22(25)29/h4-9,11H,3,10,12-13H2,1-2H3/p+1
InChIKeyPYILMURQLHSDAL-UHFFFAOYSA-O
MW408.43 g/mol
LogP2.14
Rot. Bonds7

About 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid

2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid (PubChem CID 122420218) has the molecular formula C22H22N3O5+ and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid
PubChem CID122420218
Molecular FormulaC22H22N3O5+
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid
SMILESCCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](C)c2ccc(OCC(=O)O)cc21
InChIInChI=1S/C22H21N3O5/c1-3-10-24-18-11-14(30-13-20(26)27)8-9-17(18)23(2)19(24)12-25-21(28)15-6-4-5-7-16(15)22(25)29/h4-9,11H,3,10,12-13H2,1-2H3/p+1
InChIKeyPYILMURQLHSDAL-UHFFFAOYSA-O
XLogP2.14
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid (CID 122420218) is 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid is CCCn1c(CN2C(=O)c3ccccc3C2=O)[n+](C)c2ccc(OCC(=O)O)cc21.
What is the InChIKey of 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid?
The InChIKey is PYILMURQLHSDAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O5/c1-3-10-24-18-11-14(30-13-20(26)27)8-9-17(18)23(2)19(24)12-25-21(28)15-6-4-5-7-16(15)22(25)29/h4-9,11H,3,10,12-13H2,1-2H3/p+1.
What are the key properties of 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid?
2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid has a molecular weight of 408.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid is sourced from PubChem (CID 122420218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).