tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide

C42H42Br3N3O6 — CID 174709354

IUPACtris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide
SMILESCc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C14H14NO2.3BrH/c3*1-12-7-5-6-10-15(12)14(16)17-11-13-8-3-2-4-9-13;;;/h3*2-10H,11H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyRYFMWYGWEAVQFL-UHFFFAOYSA-K
MW924.53 g/mol
LogP-1.59
Rot. Bonds6

About tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide

tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide (PubChem CID 174709354) has the molecular formula C42H42Br3N3O6 and a molecular weight of 924.53 g/mol. Its IUPAC name is tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide.

Molecular Properties

Compound Nametris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide
PubChem CID174709354
Molecular FormulaC42H42Br3N3O6
Molecular Weight924.53 g/mol
Exact Mass921.06
IUPAC Nametris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide
SMILESCc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C14H14NO2.3BrH/c3*1-12-7-5-6-10-15(12)14(16)17-11-13-8-3-2-4-9-13;;;/h3*2-10H,11H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyRYFMWYGWEAVQFL-UHFFFAOYSA-K
XLogP-1.59
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500924.53
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl pyridin-1-ium-1-carboxylate
CID 13310399
benzyl pyridin-1-ium-1-carboxylate chloride
CID 13310398
benzyl acetate
CID 8785
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
benzyl methylphosphanylformate
CID 146418354
CID 174906307
CID 174906307
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl carbonochloridate;toluene
CID 86663382
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbonochloridate
CID 10387
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide?
The IUPAC name of tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide (CID 174709354) is tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide.
What is the SMILES notation for tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide?
The canonical SMILES for tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide is Cc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.Cc1cccc[n+]1C(=O)OCc1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide?
The InChIKey is RYFMWYGWEAVQFL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H14NO2.3BrH/c3*1-12-7-5-6-10-15(12)14(16)17-11-13-8-3-2-4-9-13;;;/h3*2-10H,11H2,1H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide?
tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide has a molecular weight of 924.53 g/mol, XLogP of -1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide is sourced from PubChem (CID 174709354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).