dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane

C57H60Cs2N6O15 — CID 158774857

IUPACdicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane
SMILESCCOC(=O)c1n[nH]c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(COCC2CO2)cc1
InChIInChI=1S/2C18H18N2O4.C10H10N2O2.C10H12O2.CH2O3.2Cs.H/c2*21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;1-2-4-9(5-3-1)6-11-7-10-8-12-10;2-1-4-3;;;/h2*1-9,14,21H,10-12H2,(H,22,23);3-6H,2H2,1H3,(H,11,12);1-5,10H,6-8H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyXOAZWNBDXKBXJT-UHFFFAOYSA-M
MW1334.94 g/mol
LogP0.52
Rot. Bonds21

About dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane

dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane (PubChem CID 158774857) has the molecular formula C57H60Cs2N6O15 and a molecular weight of 1334.94 g/mol. Its IUPAC name is dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Namedicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane
PubChem CID158774857
Molecular FormulaC57H60Cs2N6O15
Molecular Weight1334.94 g/mol
Exact Mass1334.22
IUPAC Namedicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane
SMILESCCOC(=O)c1n[nH]c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(COCC2CO2)cc1
InChIInChI=1S/2C18H18N2O4.C10H10N2O2.C10H12O2.CH2O3.2Cs.H/c2*21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;1-2-4-9(5-3-1)6-11-7-10-8-12-10;2-1-4-3;;;/h2*1-9,14,21H,10-12H2,(H,22,23);3-6H,2H2,1H3,(H,11,12);1-5,10H,6-8H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyXOAZWNBDXKBXJT-UHFFFAOYSA-M
XLogP0.52
TPSA295.26 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.94
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane?
The IUPAC name of dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane (CID 158774857) is dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane?
The canonical SMILES for dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane is CCOC(=O)c1n[nH]c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=C(O)c1nn(CC(O)COCc2ccccc2)c2ccccc12.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc(COCC2CO2)cc1.
What is the InChIKey of dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane?
The InChIKey is XOAZWNBDXKBXJT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H18N2O4.C10H10N2O2.C10H12O2.CH2O3.2Cs.H/c2*21-14(12-24-11-13-6-2-1-3-7-13)10-20-16-9-5-4-8-15(16)17(19-20)18(22)23;1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9;1-2-4-9(5-3-1)6-11-7-10-8-12-10;2-1-4-3;;;/h2*1-9,14,21H,10-12H2,(H,22,23);3-6H,2H2,1H3,(H,11,12);1-5,10H,6-8H2;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane?
dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane has a molecular weight of 1334.94 g/mol, XLogP of 0.52, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 158774857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).