CID 158710619

C53H69BrCl2K2N3O5 — CID 158710619

IUPAC—
SMILESCC#N.O=CO[O-].O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.[K+].[K].c1ccc(CC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C25H32ClNO.C13H19N.C12H14BrClO.C2H3N.CH2O3.2K/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-2-3;2-1-4-3;;/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11,15H,1,6-8H2;1H3;1,3H;;/q;;;;;;+1/p-1/t21-,24+;13-;11-;;;;/m001..../s1
InChIKeyOKOZJKLNSSVQGH-BOZOLEAWSA-M
MW1057.16 g/mol
LogP7.19
Rot. Bonds14

About CID 158710619

CID 158710619 (PubChem CID 158710619) has the molecular formula C53H69BrCl2K2N3O5 and a molecular weight of 1057.16 g/mol.

Molecular Properties

Compound NameCID 158710619
PubChem CID158710619
Molecular FormulaC53H69BrCl2K2N3O5
Molecular Weight1057.16 g/mol
Exact Mass1054.31
IUPAC Name—
SMILESCC#N.O=CO[O-].O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.[K+].[K].c1ccc(CC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C25H32ClNO.C13H19N.C12H14BrClO.C2H3N.CH2O3.2K/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-2-3;2-1-4-3;;/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11,15H,1,6-8H2;1H3;1,3H;;/q;;;;;;+1/p-1/t21-,24+;13-;11-;;;;/m001..../s1
InChIKeyOKOZJKLNSSVQGH-BOZOLEAWSA-M
XLogP7.19
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.16
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine
CID 157483741
dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine
CID 159094109
acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;methane;(3R)-3-(2-phenylethyl)piperidine
CID 160474731
acetonitrile;2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;(3R)-3-(2-phenylethyl)piperidine
CID 160768088

Frequently Asked Questions

What is the IUPAC name of CID 158710619?
The IUPAC name of CID 158710619 (CID 158710619) is not available.
What is the SMILES notation for CID 158710619?
The canonical SMILES for CID 158710619 is CC#N.O=CO[O-].O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.[K+].[K].c1ccc(CC[C@@H]2CCCNC2)cc1.
What is the InChIKey of CID 158710619?
The InChIKey is OKOZJKLNSSVQGH-BOZOLEAWSA-M. The full InChI is InChI=1S/C25H32ClNO.C13H19N.C12H14BrClO.C2H3N.CH2O3.2K/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;1-2-3;2-1-4-3;;/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11,15H,1,6-8H2;1H3;1,3H;;/q;;;;;;+1/p-1/t21-,24+;13-;11-;;;;/m001..../s1.
What are the key properties of CID 158710619?
CID 158710619 has a molecular weight of 1057.16 g/mol, XLogP of 7.19, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158710619 is sourced from PubChem (CID 158710619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).