1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium

C13H19N2O+ — CID 153467496

IUPAC1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
SMILESCCn1c(C)[n+](CCOC)c2ccccc21
InChIInChI=1S/C13H19N2O/c1-4-14-11(2)15(9-10-16-3)13-8-6-5-7-12(13)14/h5-8H,4,9-10H2,1-3H3/q+1
InChIKeyNISKTDJDCDRQIO-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.90
Rot. Bonds4

About 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium

1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium (PubChem CID 153467496) has the molecular formula C13H19N2O+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
PubChem CID153467496
Molecular FormulaC13H19N2O+
Molecular Weight219.31 g/mol
Exact Mass219.15
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
SMILESCCn1c(C)[n+](CCOC)c2ccccc21
InChIInChI=1S/C13H19N2O/c1-4-14-11(2)15(9-10-16-3)13-8-6-5-7-12(13)14/h5-8H,4,9-10H2,1-3H3/q+1
InChIKeyNISKTDJDCDRQIO-UHFFFAOYSA-N
XLogP1.90
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium (CID 153467496) is 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium is CCn1c(C)[n+](CCOC)c2ccccc21.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium?
The InChIKey is NISKTDJDCDRQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O/c1-4-14-11(2)15(9-10-16-3)13-8-6-5-7-12(13)14/h5-8H,4,9-10H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium?
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium has a molecular weight of 219.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium is sourced from PubChem (CID 153467496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).