2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H28FN4O2+ — CID 20604660

IUPAC2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3[nH]c4cc(F)ccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H27FN4O2/c1-4-29-35-30-19(2)15-22(31-34-26-17-23(33)13-14-27(26)36(31)3)16-28(30)37(29)18-20-9-11-21(12-10-20)24-7-5-6-8-25(24)32(38)39/h5-17H,4,18H2,1-3H3,(H,38,39)/p+1
InChIKeyADGAMNRLQDHART-UHFFFAOYSA-O
MW519.60 g/mol
LogP6.43
Rot. Bonds6

About 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 20604660) has the molecular formula C32H28FN4O2+ and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID20604660
Molecular FormulaC32H28FN4O2+
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCc1nc2c(C)cc(-c3[nH]c4cc(F)ccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H27FN4O2/c1-4-29-35-30-19(2)15-22(31-34-26-17-23(33)13-14-27(26)36(31)3)16-28(30)37(29)18-20-9-11-21(12-10-20)24-7-5-6-8-25(24)32(38)39/h5-17H,4,18H2,1-3H3,(H,38,39)/p+1
InChIKeyADGAMNRLQDHART-UHFFFAOYSA-O
XLogP6.43
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.43
H-Bond Donors ≤ 52
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-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 20604660) is 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCc1nc2c(C)cc(-c3[nH]c4cc(F)ccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ADGAMNRLQDHART-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H27FN4O2/c1-4-29-35-30-19(2)15-22(31-34-26-17-23(33)13-14-27(26)36(31)3)16-28(30)37(29)18-20-9-11-21(12-10-20)24-7-5-6-8-25(24)32(38)39/h5-17H,4,18H2,1-3H3,(H,38,39)/p+1.
What are the key properties of 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-6-(6-fluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 20604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).