2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane

C23H28N3O3+ — CID 145421512

IUPAC2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
SMILESCC.CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CC)c2ccc(OC)cc21
InChIInChI=1S/C21H22N3O3.C2H6/c1-4-22-17-11-10-14(27-3)12-18(17)23(5-2)19(22)13-24-20(25)15-8-6-7-9-16(15)21(24)26;1-2/h6-12H,4-5,13H2,1-3H3;1-2H3/q+1;
InChIKeyYNJHQUTUNFNRDY-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.80
Rot. Bonds5

About 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane

2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane (PubChem CID 145421512) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
PubChem CID145421512
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Name2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
SMILESCC.CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CC)c2ccc(OC)cc21
InChIInChI=1S/C21H22N3O3.C2H6/c1-4-22-17-11-10-14(27-3)12-18(17)23(5-2)19(22)13-24-20(25)15-8-6-7-9-16(15)21(24)26;1-2/h6-12H,4-5,13H2,1-3H3;1-2H3/q+1;
InChIKeyYNJHQUTUNFNRDY-UHFFFAOYSA-N
XLogP3.80
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione
CID 122417567
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
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
2-[2-[(1,3-dioxoisoindol-2-yl)methyl]-1-methyl-3-propylbenzimidazol-1-ium-5-yl]oxyacetic acid
CID 122420218
2-[2-(aminomethyl)-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]ethanol;bromide;hydrochloride
CID 139581107
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341
[1,3-diethyl-5-(4-methoxyphenyl)benzimidazol-1-ium-2-yl]methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 53258014
2-[(3,5-dimethoxyphenoxy)methyl]isoindole-1,3-dione
CID 10852650
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
CID 155761946

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane (CID 145421512) is 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane is CC.CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CC)c2ccc(OC)cc21.
What is the InChIKey of 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane?
The InChIKey is YNJHQUTUNFNRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O3.C2H6/c1-4-22-17-11-10-14(27-3)12-18(17)23(5-2)19(22)13-24-20(25)15-8-6-7-9-16(15)21(24)26;1-2/h6-12H,4-5,13H2,1-3H3;1-2H3/q+1;.
What are the key properties of 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane?
2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane has a molecular weight of 394.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 145421512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).