[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate

C23H30N6O4+2 — CID 122383272

IUPAC[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate
SMILESC[n+]1ccn(CCN(CCn2cc[n+](C)c2)CC(=O)NCC(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H29N6O4/c1-25-8-10-28(18-25)14-12-27(13-15-29-11-9-26(2)19-29)17-21(30)24-16-22(31)33-23(32)20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3/q+1/p+1
InChIKeyJXQOTUFOZRRXNI-UHFFFAOYSA-O
MW454.53 g/mol
LogP-0.56
Rot. Bonds11

About [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate

[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate (PubChem CID 122383272) has the molecular formula C23H30N6O4+2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate.

Molecular Properties

Compound Name[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate
PubChem CID122383272
Molecular FormulaC23H30N6O4+2
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate
SMILESC[n+]1ccn(CCN(CCn2cc[n+](C)c2)CC(=O)NCC(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H29N6O4/c1-25-8-10-28(18-25)14-12-27(13-15-29-11-9-26(2)19-29)17-21(30)24-16-22(31)33-23(32)20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3/q+1/p+1
InChIKeyJXQOTUFOZRRXNI-UHFFFAOYSA-O
XLogP-0.56
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Zimidoben
CID 3086314
(1-Ethyl-3-methylimidazol-3-ium-2-yl) benzoate
CID 90697261
benzyl N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate;di(imidazol-1-yl)methanone
CID 66980184
benzyl N-[(2S)-3-oxo-4-(3-phenacylimidazol-1-ium-1-yl)butan-2-yl]carbamate
CID 101901480
3,3'-((Phthaloyl bis(oxy))bis(ethane-2,1-diyl))bis(1-vinyl-1h-imidazol-3-ium) dicyanamide
CID 156580187
2-(1H-imidazol-1-yl)ethyl 4-methylbenzoate
CID 1203661
Methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 126464237
[1-(2-Nitroimidazol-1-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] benzoate
CID 14987923
benzoyl 1H-imidazole-2-carboxylate
CID 17781945
Methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate
CID 18349556
2-[3-(Imidazol-1-yl)propylamino]2,2-dimethylethyl benzoate dihydrochloride
CID 18349717
[2-(3-Imidazol-1-ylpropylamino)-2-methylpropyl] benzoate
CID 18349718

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate?
The IUPAC name of [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate (CID 122383272) is [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate.
What is the SMILES notation for [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate?
The canonical SMILES for [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate is C[n+]1ccn(CCN(CCn2cc[n+](C)c2)CC(=O)NCC(=O)OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate?
The InChIKey is JXQOTUFOZRRXNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N6O4/c1-25-8-10-28(18-25)14-12-27(13-15-29-11-9-26(2)19-29)17-21(30)24-16-22(31)33-23(32)20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3/q+1/p+1.
What are the key properties of [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate?
[2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate has a molecular weight of 454.53 g/mol, XLogP of -0.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetyl]amino]acetyl] benzoate is sourced from PubChem (CID 122383272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).