dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate

C32H40BrCs2N4O9+ — CID 158014406

IUPACdicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate
SMILESBrCC1CCOCC1.CCOC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(CC2CCOCC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C15H18N2O3.C10H10N2O2.C6H11BrO.CH2O3.2Cs/c1-19-15(18)14-12-4-2-3-5-13(12)17(16-14)10-11-6-8-20-9-7-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-1-3-8-4-2-6;2-1(3)4;;/h2-5,11H,6-10H2,1H3;3-6H,2H2,1H3,(H,11,12);6H,1-5H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyFFGZKFVVMAOEMW-UHFFFAOYSA-M
MW970.40 g/mol
LogP-1.31
Rot. Bonds6

About dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate

dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate (PubChem CID 158014406) has the molecular formula C32H40BrCs2N4O9+ and a molecular weight of 970.40 g/mol. Its IUPAC name is dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate.

Molecular Properties

Compound Namedicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate
PubChem CID158014406
Molecular FormulaC32H40BrCs2N4O9+
Molecular Weight970.40 g/mol
Exact Mass969.01
IUPAC Namedicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate
SMILESBrCC1CCOCC1.CCOC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(CC2CCOCC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C15H18N2O3.C10H10N2O2.C6H11BrO.CH2O3.2Cs/c1-19-15(18)14-12-4-2-3-5-13(12)17(16-14)10-11-6-8-20-9-7-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-1-3-8-4-2-6;2-1(3)4;;/h2-5,11H,6-10H2,1H3;3-6H,2H2,1H3,(H,11,12);6H,1-5H2;(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyFFGZKFVVMAOEMW-UHFFFAOYSA-M
XLogP-1.31
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.40
LogP ≤ 5-1.31
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;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate?
The IUPAC name of dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate (CID 158014406) is dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate.
What is the SMILES notation for dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate?
The canonical SMILES for dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate is BrCC1CCOCC1.CCOC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(CC2CCOCC2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate?
The InChIKey is FFGZKFVVMAOEMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O3.C10H10N2O2.C6H11BrO.CH2O3.2Cs/c1-19-15(18)14-12-4-2-3-5-13(12)17(16-14)10-11-6-8-20-9-7-11;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;7-5-6-1-3-8-4-2-6;2-1(3)4;;/h2-5,11H,6-10H2,1H3;3-6H,2H2,1H3,(H,11,12);6H,1-5H2;(H2,2,3,4);;/q;;;;2*+1/p-1.
What are the key properties of dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate?
dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate has a molecular weight of 970.40 g/mol, XLogP of -1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;4-(bromomethyl)oxane;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-(oxan-4-ylmethyl)indazole-3-carboxylate is sourced from PubChem (CID 158014406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).