5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid

C25H19ClN3O5+ — CID 161056568

IUPAC5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid
SMILESCc1ccc(Oc2nc3cc(-c4c[nH+]cc5ccccc45)c(Cl)cc3[nH]2)cc1C(=O)O.O=CO
InChIInChI=1S/C24H16ClN3O3.CH2O2/c1-13-6-7-15(8-17(13)23(29)30)31-24-27-21-9-18(20(25)10-22(21)28-24)19-12-26-11-14-4-2-3-5-16(14)19;2-1-3/h2-12H,1H3,(H,27,28)(H,29,30);1H,(H,2,3)/p+1
InChIKeyUCVIPFOZLYIZGU-UHFFFAOYSA-O
MW476.90 g/mol
LogP5.35
Rot. Bonds4

About 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid

5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid (PubChem CID 161056568) has the molecular formula C25H19ClN3O5+ and a molecular weight of 476.90 g/mol. Its IUPAC name is 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid.

Molecular Properties

Compound Name5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid
PubChem CID161056568
Molecular FormulaC25H19ClN3O5+
Molecular Weight476.90 g/mol
Exact Mass476.10
IUPAC Name5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid
SMILESCc1ccc(Oc2nc3cc(-c4c[nH+]cc5ccccc45)c(Cl)cc3[nH]2)cc1C(=O)O.O=CO
InChIInChI=1S/C24H16ClN3O3.CH2O2/c1-13-6-7-15(8-17(13)23(29)30)31-24-27-21-9-18(20(25)10-22(21)28-24)19-12-26-11-14-4-2-3-5-16(14)19;2-1-3/h2-12H,1H3,(H,27,28)(H,29,30);1H,(H,2,3)/p+1
InChIKeyUCVIPFOZLYIZGU-UHFFFAOYSA-O
XLogP5.35
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid?
The IUPAC name of 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid (CID 161056568) is 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid.
What is the SMILES notation for 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid?
The canonical SMILES for 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid is Cc1ccc(Oc2nc3cc(-c4c[nH+]cc5ccccc45)c(Cl)cc3[nH]2)cc1C(=O)O.O=CO.
What is the InChIKey of 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid?
The InChIKey is UCVIPFOZLYIZGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16ClN3O3.CH2O2/c1-13-6-7-15(8-17(13)23(29)30)31-24-27-21-9-18(20(25)10-22(21)28-24)19-12-26-11-14-4-2-3-5-16(14)19;2-1-3/h2-12H,1H3,(H,27,28)(H,29,30);1H,(H,2,3)/p+1.
What are the key properties of 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid?
5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid has a molecular weight of 476.90 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid is sourced from PubChem (CID 161056568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).