dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate

C41H46BrCs2N4O9+ — CID 159109231

IUPACdicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCCCOCc1ccccc1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CCCOCc2ccccc2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C20H22N2O3.C10H13BrO.C10H10N2O2.CH2O3.2Cs/c1-2-25-20(23)19-17-11-6-7-12-18(17)22(21-19)13-8-14-24-15-16-9-4-3-5-10-16;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;2-1(3)4;;/h3-7,9-12H,2,8,13-15H2,1H3;1-3,5-6H,4,7-9H2;3-6H,2H2,1H3,(H,11,12);(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyKEGUDOSOBDSLCA-UHFFFAOYSA-M
MW1084.55 g/mol
LogP1.44
Rot. Bonds15

About dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate

dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate (PubChem CID 159109231) has the molecular formula C41H46BrCs2N4O9+ and a molecular weight of 1084.55 g/mol. Its IUPAC name is dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate.

Molecular Properties

Compound Namedicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate
PubChem CID159109231
Molecular FormulaC41H46BrCs2N4O9+
Molecular Weight1084.55 g/mol
Exact Mass1083.06
IUPAC Namedicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate
SMILESBrCCCOCc1ccccc1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CCCOCc2ccccc2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/C20H22N2O3.C10H13BrO.C10H10N2O2.CH2O3.2Cs/c1-2-25-20(23)19-17-11-6-7-12-18(17)22(21-19)13-8-14-24-15-16-9-4-3-5-10-16;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;2-1(3)4;;/h3-7,9-12H,2,8,13-15H2,1H3;1-3,5-6H,4,7-9H2;3-6H,2H2,1H3,(H,11,12);(H2,2,3,4);;/q;;;;2*+1/p-1
InChIKeyKEGUDOSOBDSLCA-UHFFFAOYSA-M
XLogP1.44
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.55
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate?
The IUPAC name of dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate (CID 159109231) is dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate.
What is the SMILES notation for dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate?
The canonical SMILES for dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate is BrCCCOCc1ccccc1.CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CCCOCc2ccccc2)c2ccccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate?
The InChIKey is KEGUDOSOBDSLCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O3.C10H13BrO.C10H10N2O2.CH2O3.2Cs/c1-2-25-20(23)19-17-11-6-7-12-18(17)22(21-19)13-8-14-24-15-16-9-4-3-5-10-16;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;2-1(3)4;;/h3-7,9-12H,2,8,13-15H2,1H3;1-3,5-6H,4,7-9H2;3-6H,2H2,1H3,(H,11,12);(H2,2,3,4);;/q;;;;2*+1/p-1.
What are the key properties of dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate?
dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate has a molecular weight of 1084.55 g/mol, XLogP of 1.44, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate is sourced from PubChem (CID 159109231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).