dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate

C33H32BrCs2N6O7+ — CID 160967340

IUPACdicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCc1ccccn1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(Cc2ccccn2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C16H15N3O2.C10H10N2O2.C6H6BrN.CH2O3.2Cs/c1-2-21-16(20)15-13-8-3-4-9-14(13)19(18-15)11-12-7-5-6-10-17-12;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-3-1-2-4-8-6;2-1(3)4;;/h3-10H,2,11H2,1H3;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeySXUKGFVJDHRRIQ-UHFFFAOYSA-M
MW970.37 g/mol
LogP-0.73
Rot. Bonds7

About dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate

dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (PubChem CID 160967340) has the molecular formula C33H32BrCs2N6O7+ and a molecular weight of 970.37 g/mol. Its IUPAC name is dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.

Molecular Properties

Compound Namedicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
PubChem CID160967340
Molecular FormulaC33H32BrCs2N6O7+
Molecular Weight970.37 g/mol
Exact Mass968.96
IUPAC Namedicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCc1ccccn1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(Cc2ccccn2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C16H15N3O2.C10H10N2O2.C6H6BrN.CH2O3.2Cs/c1-2-21-16(20)15-13-8-3-4-9-14(13)19(18-15)11-12-7-5-6-10-17-12;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-3-1-2-4-8-6;2-1(3)4;;/h3-10H,2,11H2,1H3;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeySXUKGFVJDHRRIQ-UHFFFAOYSA-M
XLogP-0.73
TPSA185.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The IUPAC name of dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (CID 160967340) is dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.
What is the SMILES notation for dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The canonical SMILES for dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is BrCc1ccccn1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(Cc2ccccn2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The InChIKey is SXUKGFVJDHRRIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O2.C10H10N2O2.C6H6BrN.CH2O3.2Cs/c1-2-21-16(20)15-13-8-3-4-9-14(13)19(18-15)11-12-7-5-6-10-17-12;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-3-1-2-4-8-6;2-1(3)4;;/h3-10H,2,11H2,1H3;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;(H2,2,3,4);;/q;;;;2*+1/p-1.
What are the key properties of dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate has a molecular weight of 970.37 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-(bromomethyl)pyridine;ethyl 1H-indazole-3-carboxylate;ethyl 1-(pyridin-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is sourced from PubChem (CID 160967340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).