dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide

C80H107Br3ClF7K2N7NaO13 — CID 158519870

IUPACdipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide
SMILESC#CC(O)(CCC)CCC.CCCC(O)(C#Cc1cccc(CC(O)CCC(=O)C(F)(F)F)c1)CCC.CCCC(O)(C#Cc1cccc(CC(O)CN)c1)CCC.O=C(CCC(O)Cc1cccc(Br)c1)C(F)(F)F.O=CO[O-].OC(CCl)Cc1cccc(Br)c1.[2H]CF.[H-].[K+].[K+].[N-]=[N+]=NCC(O)Cc1cccc(Br)c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C21H27F3O3.C18H27NO2.C12H12BrF3O2.C9H10BrClO.C9H10BrN3O.C9H16O.CH3F.CH2O3.2K.N3.Na.H/c1-3-11-20(27,12-4-2)13-10-16-6-5-7-17(14-16)15-18(25)8-9-19(26)21(22,23)24;1-3-9-18(21,10-4-2)11-8-15-6-5-7-16(12-15)13-17(20)14-19;13-9-3-1-2-8(6-9)7-10(17)4-5-11(18)12(14,15)16;10-8-3-1-2-7(4-8)5-9(12)6-11;10-8-3-1-2-7(4-8)5-9(14)6-12-13-11;1-4-7-9(10,6-3)8-5-2;1-2;2-1-4-3;;;1-3-2;;/h5-7,14,18,25,27H,3-4,8-9,11-12,15H2,1-2H3;5-7,12,17,20-21H,3-4,9-10,13-14,19H2,1-2H3;1-3,6,10,17H,4-5,7H2;1-4,9,12H,5-6H2;1-4,9,14H,5-6H2;3,10H,4-5,7-8H2,1-2H3;1H3;1,3H;;;;;/q;;;;;;;;2*+1;-1;+1;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyMBUPXCROFQFCIF-KJPPYSQNSA-M
MW1885.12 g/mol
LogP7.90
Rot. Bonds33

About dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide

dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide (PubChem CID 158519870) has the molecular formula C80H107Br3ClF7K2N7NaO13 and a molecular weight of 1885.12 g/mol. Its IUPAC name is dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide.

Molecular Properties

Compound Namedipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide
PubChem CID158519870
Molecular FormulaC80H107Br3ClF7K2N7NaO13
Molecular Weight1885.12 g/mol
Exact Mass1880.43
IUPAC Namedipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide
SMILESC#CC(O)(CCC)CCC.CCCC(O)(C#Cc1cccc(CC(O)CCC(=O)C(F)(F)F)c1)CCC.CCCC(O)(C#Cc1cccc(CC(O)CN)c1)CCC.O=C(CCC(O)Cc1cccc(Br)c1)C(F)(F)F.O=CO[O-].OC(CCl)Cc1cccc(Br)c1.[2H]CF.[H-].[K+].[K+].[N-]=[N+]=NCC(O)Cc1cccc(Br)c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C21H27F3O3.C18H27NO2.C12H12BrF3O2.C9H10BrClO.C9H10BrN3O.C9H16O.CH3F.CH2O3.2K.N3.Na.H/c1-3-11-20(27,12-4-2)13-10-16-6-5-7-17(14-16)15-18(25)8-9-19(26)21(22,23)24;1-3-9-18(21,10-4-2)11-8-15-6-5-7-16(12-15)13-17(20)14-19;13-9-3-1-2-8(6-9)7-10(17)4-5-11(18)12(14,15)16;10-8-3-1-2-7(4-8)5-9(12)6-11;10-8-3-1-2-7(4-8)5-9(14)6-12-13-11;1-4-7-9(10,6-3)8-5-2;1-2;2-1-4-3;;;1-3-2;;/h5-7,14,18,25,27H,3-4,8-9,11-12,15H2,1-2H3;5-7,12,17,20-21H,3-4,9-10,13-14,19H2,1-2H3;1-3,6,10,17H,4-5,7H2;1-4,9,12H,5-6H2;1-4,9,14H,5-6H2;3,10H,4-5,7-8H2,1-2H3;1H3;1,3H;;;;;/q;;;;;;;;2*+1;-1;+1;-1/p-1/i;;;;;;1D;;;;;;
InChIKeyMBUPXCROFQFCIF-KJPPYSQNSA-M
XLogP7.90
TPSA378.82 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001885.12
LogP ≤ 57.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide?
The IUPAC name of dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide (CID 158519870) is dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide.
What is the SMILES notation for dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide?
The canonical SMILES for dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide is C#CC(O)(CCC)CCC.CCCC(O)(C#Cc1cccc(CC(O)CCC(=O)C(F)(F)F)c1)CCC.CCCC(O)(C#Cc1cccc(CC(O)CN)c1)CCC.O=C(CCC(O)Cc1cccc(Br)c1)C(F)(F)F.O=CO[O-].OC(CCl)Cc1cccc(Br)c1.[2H]CF.[H-].[K+].[K+].[N-]=[N+]=NCC(O)Cc1cccc(Br)c1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide?
The InChIKey is MBUPXCROFQFCIF-KJPPYSQNSA-M. The full InChI is InChI=1S/C21H27F3O3.C18H27NO2.C12H12BrF3O2.C9H10BrClO.C9H10BrN3O.C9H16O.CH3F.CH2O3.2K.N3.Na.H/c1-3-11-20(27,12-4-2)13-10-16-6-5-7-17(14-16)15-18(25)8-9-19(26)21(22,23)24;1-3-9-18(21,10-4-2)11-8-15-6-5-7-16(12-15)13-17(20)14-19;13-9-3-1-2-8(6-9)7-10(17)4-5-11(18)12(14,15)16;10-8-3-1-2-7(4-8)5-9(12)6-11;10-8-3-1-2-7(4-8)5-9(14)6-12-13-11;1-4-7-9(10,6-3)8-5-2;1-2;2-1-4-3;;;1-3-2;;/h5-7,14,18,25,27H,3-4,8-9,11-12,15H2,1-2H3;5-7,12,17,20-21H,3-4,9-10,13-14,19H2,1-2H3;1-3,6,10,17H,4-5,7H2;1-4,9,12H,5-6H2;1-4,9,14H,5-6H2;3,10H,4-5,7-8H2,1-2H3;1H3;1,3H;;;;;/q;;;;;;;;2*+1;-1;+1;-1/p-1/i;;;;;;1D;;;;;;.
What are the key properties of dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide?
dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide has a molecular weight of 1885.12 g/mol, XLogP of 7.90, 33 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;4-[2-[3-(3-amino-2-hydroxypropyl)phenyl]ethynyl]heptan-4-ol;1-azido-3-(3-bromophenyl)propan-2-ol;1-(3-bromophenyl)-3-chloropropan-2-ol;6-(3-bromophenyl)-1,1,1-trifluoro-5-hydroxyhexan-2-one;deuterio(fluoro)methane;4-ethynylheptan-4-ol;hydride;oxido formate;1,1,1-trifluoro-5-hydroxy-6-[3-(3-hydroxy-3-propylhex-1-ynyl)phenyl]hexan-2-one;azide is sourced from PubChem (CID 158519870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).