2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide

C20H22IN3O2 — CID 3067869

IUPAC2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide
SMILESCc1c(O)c(C)c2c(-c3n(C)c4ccccc4[n+]3C)c(N)oc2c1C.[I-]
InChIInChI=1S/C20H21N3O2.HI/c1-10-11(2)18-15(12(3)17(10)24)16(19(21)25-18)20-22(4)13-8-6-7-9-14(13)23(20)5;/h6-9,21,24H,1-5H3;1H
InChIKeyUILPTNREWYFRES-UHFFFAOYSA-N
MW463.32 g/mol
LogP0.63
Rot. Bonds1

About 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide

2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide (PubChem CID 3067869) has the molecular formula C20H22IN3O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide.

Molecular Properties

Compound Name2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide
PubChem CID3067869
Molecular FormulaC20H22IN3O2
Molecular Weight463.32 g/mol
Exact Mass463.08
IUPAC Name2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide
SMILESCc1c(O)c(C)c2c(-c3n(C)c4ccccc4[n+]3C)c(N)oc2c1C.[I-]
InChIInChI=1S/C20H21N3O2.HI/c1-10-11(2)18-15(12(3)17(10)24)16(19(21)25-18)20-22(4)13-8-6-7-9-14(13)23(20)5;/h6-9,21,24H,1-5H3;1H
InChIKeyUILPTNREWYFRES-UHFFFAOYSA-N
XLogP0.63
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide?
The IUPAC name of 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide (CID 3067869) is 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide.
What is the SMILES notation for 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide?
The canonical SMILES for 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide is Cc1c(O)c(C)c2c(-c3n(C)c4ccccc4[n+]3C)c(N)oc2c1C.[I-].
What is the InChIKey of 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide?
The InChIKey is UILPTNREWYFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.HI/c1-10-11(2)18-15(12(3)17(10)24)16(19(21)25-18)20-22(4)13-8-6-7-9-14(13)23(20)5;/h6-9,21,24H,1-5H3;1H.
What are the key properties of 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide?
2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide has a molecular weight of 463.32 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol iodide is sourced from PubChem (CID 3067869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).