2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide

C20H23I2N5 — CID 169431892

IUPAC2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCn1c(Cn2nc(I)c3ccccc32)nc2ccccc21.[I-]
InChIInChI=1S/C20H23IN5.HI/c1-26(2,3)13-12-24-18-11-7-5-9-16(18)22-19(24)14-25-17-10-6-4-8-15(17)20(21)23-25;/h4-11H,12-14H2,1-3H3;1H/q+1;/p-1
InChIKeyYYGIGGADXJESDG-UHFFFAOYSA-M
MW587.25 g/mol
LogP0.75
Rot. Bonds5

About 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide

2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide (PubChem CID 169431892) has the molecular formula C20H23I2N5 and a molecular weight of 587.25 g/mol. Its IUPAC name is 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide
PubChem CID169431892
Molecular FormulaC20H23I2N5
Molecular Weight587.25 g/mol
Exact Mass587.00
IUPAC Name2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCn1c(Cn2nc(I)c3ccccc32)nc2ccccc21.[I-]
InChIInChI=1S/C20H23IN5.HI/c1-26(2,3)13-12-24-18-11-7-5-9-16(18)22-19(24)14-25-17-10-6-4-8-15(17)20(21)23-25;/h4-11H,12-14H2,1-3H3;1H/q+1;/p-1
InChIKeyYYGIGGADXJESDG-UHFFFAOYSA-M
XLogP0.75
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-iodo-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]indazole
CID 10278292
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
CID 6481610
2-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272036
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
1-[[1-(2-methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272017
(1-ethylbenzimidazol-2-yl)methylazanium chloride
CID 139581059
2-(2-ethylbenzimidazol-1-yl)-N-methylethanamine
CID 53211283
2-ethyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 115571125
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
2-ethyl-1-(2-ethylsulfanylethyl)benzimidazole
CID 116622472
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 10204393

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide (CID 169431892) is 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide is C[N+](C)(C)CCn1c(Cn2nc(I)c3ccccc32)nc2ccccc21.[I-].
What is the InChIKey of 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide?
The InChIKey is YYGIGGADXJESDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23IN5.HI/c1-26(2,3)13-12-24-18-11-7-5-9-16(18)22-19(24)14-25-17-10-6-4-8-15(17)20(21)23-25;/h4-11H,12-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide?
2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide has a molecular weight of 587.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide is sourced from PubChem (CID 169431892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).