2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione

C26H30N3O6+ — CID 122417567

IUPAC2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione
SMILESC=CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CCOCCOCCO)c2ccc(OC)cc21
InChIInChI=1S/C26H30N3O6/c1-3-10-27-23-17-19(33-2)8-9-22(23)28(11-13-34-15-16-35-14-12-30)24(27)18-29-25(31)20-6-4-5-7-21(20)26(29)32/h3-9,17,30H,1,10-16,18H2,2H3/q+1
InChIKeyDIIQVONTPMWGEJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP1.95
Rot. Bonds13

About 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione

2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione (PubChem CID 122417567) has the molecular formula C26H30N3O6+ and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione
PubChem CID122417567
Molecular FormulaC26H30N3O6+
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione
SMILESC=CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CCOCCOCCO)c2ccc(OC)cc21
InChIInChI=1S/C26H30N3O6/c1-3-10-27-23-17-19(33-2)8-9-22(23)28(11-13-34-15-16-35-14-12-30)24(27)18-29-25(31)20-6-4-5-7-21(20)26(29)32/h3-9,17,30H,1,10-16,18H2,2H3/q+1
InChIKeyDIIQVONTPMWGEJ-UHFFFAOYSA-N
XLogP1.95
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pad2-IN-2
CID 134580796
7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one
CID 16666858
(S)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561006
3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)-1-oxoisoindolin-2-yl)propanoic acid
CID 44591153
3-[[1-Methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 68661587
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580707
1-[4-[2-Hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]propan-1-one
CID 2950064
2-methyl-5-(morpholin-4-ylcarbonyl)-1-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 3236300
1-(4-methoxyphenyl)-2-methyl-5-(morpholin-4-ylcarbonyl)-1H-benzimidazole
CID 3239407
1-(4-ethoxyphenyl)-2-methyl-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 4103825
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-4-methylbenzamide
CID 44143063
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-2-methylbenzamide
CID 44143066

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 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) is 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione is C=CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](CCOCCOCCO)c2ccc(OC)cc21.
What is the InChIKey of 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is DIIQVONTPMWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3O6/c1-3-10-27-23-17-19(33-2)8-9-22(23)28(11-13-34-15-16-35-14-12-30)24(27)18-29-25(31)20-6-4-5-7-21(20)26(29)32/h3-9,17,30H,1,10-16,18H2,2H3/q+1.
What are the key properties of 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione?
2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 480.54 g/mol, XLogP of 1.95, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxy-3-prop-2-enylbenzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 122417567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).