1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine

C22H31N4O3+ — CID 90666547

IUPAC1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](CCOCCOCCOCCn2cnc3ccccc32)cc1
InChIInChI=1S/C22H31N4O3/c1-24(2)20-7-9-25(10-8-20)11-13-27-15-17-29-18-16-28-14-12-26-19-23-21-5-3-4-6-22(21)26/h3-10,19H,11-18H2,1-2H3/q+1
InChIKeySZSCDJJKZKDHMT-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.14
Rot. Bonds13

About 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 90666547) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID90666547
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC Name1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](CCOCCOCCOCCn2cnc3ccccc32)cc1
InChIInChI=1S/C22H31N4O3/c1-24(2)20-7-9-25(10-8-20)11-13-27-15-17-29-18-16-28-14-12-26-19-23-21-5-3-4-6-22(21)26/h3-10,19H,11-18H2,1-2H3/q+1
InChIKeySZSCDJJKZKDHMT-UHFFFAOYSA-N
XLogP2.14
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[2-(3-methylbut-2-enoxy)ethyl]benzimidazole
CID 140992644
2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl methyl carbonate
CID 58743695
1-[(E)-pent-3-enyl]benzimidazole
CID 135077117
1-[2-[2-(2-nitrophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
CID 2965855
2-(benzimidazol-1-yl)ethyl 2-methylpropanoate
CID 166930267
1-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]ethyl]benzimidazole
CID 139918381
4-[[4-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]piperazin-1-yl]methyl]phenol
CID 139918365
1-[2-(4-chlorophenoxy)ethyl]benzimidazole
CID 803004
1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
CID 2965818
bis(1-butylbenzimidazole);ethane
CID 142164287

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 90666547) is 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](CCOCCOCCOCCn2cnc3ccccc32)cc1.
What is the InChIKey of 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is SZSCDJJKZKDHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N4O3/c1-24(2)20-7-9-25(10-8-20)11-13-27-15-17-29-18-16-28-14-12-26-19-23-21-5-3-4-6-22(21)26/h3-10,19H,11-18H2,1-2H3/q+1.
What are the key properties of 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 399.52 g/mol, XLogP of 2.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 90666547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).