CID 160907890

C18H51BBr2K2NaO9S23 — CID 160907890

IUPAC—
SMILESBr.C.CC=O.CCBr.CCO.CCOC.CCOC.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/3C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.CH4.B.BrH.2K.Na.S10.S9.S4.2H/c3*1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-4-2;;/h3*3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;1H4;;1H;;;;;;;;/q;;;;;;;;;;;3*+1;;;;2*-1/p-1
InChIKeyDLHDVDXHDVDLAA-UHFFFAOYSA-M
MW1420.94 g/mol
LogP-6.38
Rot. Bonds4

About CID 160907890

CID 160907890 (PubChem CID 160907890) has the molecular formula C18H51BBr2K2NaO9S23 and a molecular weight of 1420.94 g/mol.

Molecular Properties

Compound NameCID 160907890
PubChem CID160907890
Molecular FormulaC18H51BBr2K2NaO9S23
Molecular Weight1420.94 g/mol
Exact Mass1416.47
IUPAC Name—
SMILESBr.C.CC=O.CCBr.CCO.CCOC.CCOC.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/3C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.CH4.B.BrH.2K.Na.S10.S9.S4.2H/c3*1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-4-2;;/h3*3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;1H4;;1H;;;;;;;;/q;;;;;;;;;;;3*+1;;;;2*-1/p-1
InChIKeyDLHDVDXHDVDLAA-UHFFFAOYSA-M
XLogP-6.38
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001420.94
LogP ≤ 5-6.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze CID 160907890 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162077322
CID 162077322
CID 160794059
CID 160794059
dipotassium;sodium;acetic acid;bromoethane;but-2-yne;ethane;hydride;methanol;methoxyethane;methyl acetate;2-methylbut-3-yn-2-ol;oxido formate;prop-1-yne;hydroxide
CID 159749469
CID 159376768
CID 159376768
ethanol;methane;methoxyethane
CID 157365147
acetaldehyde;ethanol;methanol
CID 159165678
potassium;acetaldehyde;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;butane;but-2-ene;methane;2-methylpropan-2-olate;propane;sulfanylidene-(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane
CID 161317837
bromoethane;tris(cyclopentane);ethane;methane;methanol;methoxyethane
CID 161103226
but-1-ene;ethane;ethanol;methanol;methoxyethane;methoxymethane;propane;bis(prop-1-ene)
CID 159132370
CID 159460612
CID 159460612
acetaldehyde;ethanol;vanadium;hydroiodide
CID 159475304
bromo(methoxy)methane;methanol
CID 175191460

Frequently Asked Questions

What is the IUPAC name of CID 160907890?
The IUPAC name of CID 160907890 (CID 160907890) is not available.
What is the SMILES notation for CID 160907890?
The canonical SMILES for CID 160907890 is Br.C.CC=O.CCBr.CCO.CCOC.CCOC.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+].
What is the InChIKey of CID 160907890?
The InChIKey is DLHDVDXHDVDLAA-UHFFFAOYSA-M. The full InChI is InChI=1S/3C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.CH4.B.BrH.2K.Na.S10.S9.S4.2H/c3*1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-4-2;;/h3*3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;1H4;;1H;;;;;;;;/q;;;;;;;;;;;3*+1;;;;2*-1/p-1.
What are the key properties of CID 160907890?
CID 160907890 has a molecular weight of 1420.94 g/mol, XLogP of -6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160907890 is sourced from PubChem (CID 160907890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).