1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide

C22H31BrN4O2 — CID 163331972

IUPAC1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
SMILESCCN(CC)CC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C22H30N4O2.BrH/c1-4-24(5-2)14-15-25-20-8-6-7-9-21(20)26(22(25)23)16-17-28-19-12-10-18(27-3)11-13-19;/h6-13,23H,4-5,14-17H2,1-3H3;1H
InChIKeyILFFWJLICSNMDK-UHFFFAOYSA-N
MW463.42 g/mol
LogP-0.06
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide

1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide (PubChem CID 163331972) has the molecular formula C22H31BrN4O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
PubChem CID163331972
Molecular FormulaC22H31BrN4O2
Molecular Weight463.42 g/mol
Exact Mass462.16
IUPAC Name1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
SMILESCCN(CC)CC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C22H30N4O2.BrH/c1-4-24(5-2)14-15-25-20-8-6-7-9-21(20)26(22(25)23)16-17-28-19-12-10-18(27-3)11-13-19;/h6-13,23H,4-5,14-17H2,1-3H3;1H
InChIKeyILFFWJLICSNMDK-UHFFFAOYSA-N
XLogP-0.06
TPSA56.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol
CID 6945076
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
1-[2-(4-ethylphenoxy)ethyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide (CID 163331972) is 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide is CCN(CC)CC[n+]1c(N)n(CCOc2ccc(OC)cc2)c2ccccc21.[Br-].
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide?
The InChIKey is ILFFWJLICSNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.BrH/c1-4-24(5-2)14-15-25-20-8-6-7-9-21(20)26(22(25)23)16-17-28-19-12-10-18(27-3)11-13-19;/h6-13,23H,4-5,14-17H2,1-3H3;1H.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide?
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide has a molecular weight of 463.42 g/mol, XLogP of -0.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide is sourced from PubChem (CID 163331972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).