2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine

C25H26FN4O+ — CID 58164109

IUPAC2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CC[n+]1c(C2COc3ccccc3C2)[nH]c2cc(F)c(-c3ccncc3)cc21
InChIInChI=1S/C25H25FN4O/c1-29(2)11-12-30-23-14-20(17-7-9-27-10-8-17)21(26)15-22(23)28-25(30)19-13-18-5-3-4-6-24(18)31-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3/p+1
InChIKeyJOQITSGKRIFSCF-UHFFFAOYSA-O
MW417.51 g/mol
LogP3.94
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine

2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine (PubChem CID 58164109) has the molecular formula C25H26FN4O+ and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine
PubChem CID58164109
Molecular FormulaC25H26FN4O+
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CC[n+]1c(C2COc3ccccc3C2)[nH]c2cc(F)c(-c3ccncc3)cc21
InChIInChI=1S/C25H25FN4O/c1-29(2)11-12-30-23-14-20(17-7-9-27-10-8-17)21(26)15-22(23)28-25(30)19-13-18-5-3-4-6-24(18)31-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3/p+1
InChIKeyJOQITSGKRIFSCF-UHFFFAOYSA-O
XLogP3.94
TPSA45.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine (CID 58164109) is 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine is CN(C)CC[n+]1c(C2COc3ccccc3C2)[nH]c2cc(F)c(-c3ccncc3)cc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine?
The InChIKey is JOQITSGKRIFSCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25FN4O/c1-29(2)11-12-30-23-14-20(17-7-9-27-10-8-17)21(26)15-22(23)28-25(30)19-13-18-5-3-4-6-24(18)31-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3/p+1.
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine?
2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine has a molecular weight of 417.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58164109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).