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

C31H38BrCs2N4O9+ — CID 158253731

IUPACdicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCC1CCCO1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2CCCO2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C15H18N2O3.C10H10N2O2.C5H9BrO.CH2O3.2Cs/c1-2-19-15(18)14-12-7-3-4-8-13(12)17(16-14)10-11-6-5-9-20-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;6-4-5-2-1-3-7-5;2-1(3)4;;/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3-6H,2H2,1H3,(H,11,12);5H,1-4H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyGHAIDENWJVBZNJ-UHFFFAOYSA-M
MW956.38 g/mol
LogP-1.41
Rot. Bonds7

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

dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (PubChem CID 158253731) has the molecular formula C31H38BrCs2N4O9+ and a molecular weight of 956.38 g/mol. Its IUPAC name is dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.

Molecular Properties

Compound Namedicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
PubChem CID158253731
Molecular FormulaC31H38BrCs2N4O9+
Molecular Weight956.38 g/mol
Exact Mass954.99
IUPAC Namedicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCC1CCCO1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2CCCO2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C15H18N2O3.C10H10N2O2.C5H9BrO.CH2O3.2Cs/c1-2-19-15(18)14-12-7-3-4-8-13(12)17(16-14)10-11-6-5-9-20-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;6-4-5-2-1-3-7-5;2-1(3)4;;/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3-6H,2H2,1H3,(H,11,12);5H,1-4H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyGHAIDENWJVBZNJ-UHFFFAOYSA-M
XLogP-1.41
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.38
LogP ≤ 5-1.41
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)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The IUPAC name of dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate (CID 158253731) is dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate.
What is the SMILES notation for dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The canonical SMILES for dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is BrCC1CCCO1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CC2CCCO2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
The InChIKey is GHAIDENWJVBZNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O3.C10H10N2O2.C5H9BrO.CH2O3.2Cs/c1-2-19-15(18)14-12-7-3-4-8-13(12)17(16-14)10-11-6-5-9-20-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;6-4-5-2-1-3-7-5;2-1(3)4;;/h3-4,7-8,11H,2,5-6,9-10H2,1H3;3-6H,2H2,1H3,(H,11,12);5H,1-4H2;(H2,2,3,4);;/q;;;;2*+1/p-1.
What are the key properties of dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate?
dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate has a molecular weight of 956.38 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate is sourced from PubChem (CID 158253731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).