4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline

C22H18N4 — CID 177410434

IUPAC4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2cc[n+](-c3nc4ccccc4[n-]3)cc2)cc1
InChIInChI=1S/C22H18N4/c1-25(2)19-11-9-17(10-12-19)7-8-18-13-15-26(16-14-18)22-23-20-5-3-4-6-21(20)24-22/h3-6,9-16H,1-2H3
InChIKeyCJOYGVYSNGEVMA-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.93
Rot. Bonds2

About 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline

4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 177410434) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline
PubChem CID177410434
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2cc[n+](-c3nc4ccccc4[n-]3)cc2)cc1
InChIInChI=1S/C22H18N4/c1-25(2)19-11-9-17(10-12-19)7-8-18-13-15-26(16-14-18)22-23-20-5-3-4-6-21(20)24-22/h3-6,9-16H,1-2H3
InChIKeyCJOYGVYSNGEVMA-UHFFFAOYSA-N
XLogP2.93
TPSA34.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline (CID 177410434) is 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2cc[n+](-c3nc4ccccc4[n-]3)cc2)cc1.
What is the InChIKey of 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is CJOYGVYSNGEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c1-25(2)19-11-9-17(10-12-19)7-8-18-13-15-26(16-14-18)22-23-20-5-3-4-6-21(20)24-22/h3-6,9-16H,1-2H3.
What are the key properties of 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 338.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(benzimidazol-1-id-2-yl)pyridin-1-ium-4-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 177410434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).