2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium

C22H31ClN4O+2 — CID 7371915

IUPAC2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(N)[n+](CCCOc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C22H29ClN4O/c1-3-25(4-2)15-16-27-20-12-7-6-11-19(20)26(22(27)24)14-9-17-28-21-13-8-5-10-18(21)23/h5-8,10-13,24H,3-4,9,14-17H2,1-2H3/p+2
InChIKeyHKERHAHBEQVXQL-UHFFFAOYSA-P
MW402.97 g/mol
LogP2.56
Rot. Bonds10

About 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium

2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium (PubChem CID 7371915) has the molecular formula C22H31ClN4O+2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
PubChem CID7371915
Molecular FormulaC22H31ClN4O+2
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCn1c(N)[n+](CCCOc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C22H29ClN4O/c1-3-25(4-2)15-16-27-20-12-7-6-11-19(20)26(22(27)24)14-9-17-28-21-13-8-5-10-18(21)23/h5-8,10-13,24H,3-4,9,14-17H2,1-2H3/p+2
InChIKeyHKERHAHBEQVXQL-UHFFFAOYSA-P
XLogP2.56
TPSA48.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
CID 163331957
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
5-(2-chlorophenoxy)pentyl-diethylazanium
CID 2232789
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
2-(2,3-dichlorophenoxy)ethyl-diethylazanium chloride
CID 134107311

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium (CID 7371915) is 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCn1c(N)[n+](CCCOc2ccccc2Cl)c2ccccc21.
What is the InChIKey of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium?
The InChIKey is HKERHAHBEQVXQL-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29ClN4O/c1-3-25(4-2)15-16-27-20-12-7-6-11-19(20)26(22(27)24)14-9-17-28-21-13-8-5-10-18(21)23/h5-8,10-13,24H,3-4,9,14-17H2,1-2H3/p+2.
What are the key properties of 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium?
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium has a molecular weight of 402.97 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 7371915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).