CID 159043156

C48H72BBrCl4N15NaO7S- — CID 159043156

IUPAC—
SMILESCC.CC.CC.CC.CC.CCOC(CBr)OCC.Cc1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=C=O.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C7H6ClN3.C7H7N3O.C7H7N3.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.CO2.B.ClHO2S.Na.H/c8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-6-2-3-7-8-4-5-10(7)9-6;1-3-8-6(5-7)9-4-2;7-5-1-2-6-8-3-4-10(6)9-5;5-3-1-2-4(6)8-7-3;5*1-2;2-1-3;;1-4(2)3;;/h1-4H,5H2;1-4,11H,5H2;2-5H,1H3;6H,3-5H2,1-2H3;1-4H;1-2H,(H2,6,8);5*1-2H3;;;(H,2,3);;/q;;;;;;;;;;;;;;+1;-1/p-1
InChIKeyGEGLMAHPJJFRMI-UHFFFAOYSA-M
MW1258.79 g/mol
LogP7.91
Rot. Bonds7

About CID 159043156

CID 159043156 (PubChem CID 159043156) has the molecular formula C48H72BBrCl4N15NaO7S- and a molecular weight of 1258.79 g/mol.

Molecular Properties

Compound NameCID 159043156
PubChem CID159043156
Molecular FormulaC48H72BBrCl4N15NaO7S-
Molecular Weight1258.79 g/mol
Exact Mass1255.34
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CCOC(CBr)OCC.Cc1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=C=O.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C7H6ClN3.C7H7N3O.C7H7N3.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.CO2.B.ClHO2S.Na.H/c8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-6-2-3-7-8-4-5-10(7)9-6;1-3-8-6(5-7)9-4-2;7-5-1-2-6-8-3-4-10(6)9-5;5-3-1-2-4(6)8-7-3;5*1-2;2-1-3;;1-4(2)3;;/h1-4H,5H2;1-4,11H,5H2;2-5H,1H3;6H,3-5H2,1-2H3;1-4H;1-2H,(H2,6,8);5*1-2H3;;;(H,2,3);;/q;;;;;;;;;;;;;;+1;-1/p-1
InChIKeyGEGLMAHPJJFRMI-UHFFFAOYSA-M
XLogP7.91
TPSA285.52 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.79
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159043156?
The IUPAC name of CID 159043156 (CID 159043156) is not available.
What is the SMILES notation for CID 159043156?
The canonical SMILES for CID 159043156 is CC.CC.CC.CC.CC.CCOC(CBr)OCC.Cc1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=C=O.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+].
What is the InChIKey of CID 159043156?
The InChIKey is GEGLMAHPJJFRMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6ClN3.C7H7N3O.C7H7N3.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.CO2.B.ClHO2S.Na.H/c8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-6-2-3-7-8-4-5-10(7)9-6;1-3-8-6(5-7)9-4-2;7-5-1-2-6-8-3-4-10(6)9-5;5-3-1-2-4(6)8-7-3;5*1-2;2-1-3;;1-4(2)3;;/h1-4H,5H2;1-4,11H,5H2;2-5H,1H3;6H,3-5H2,1-2H3;1-4H;1-2H,(H2,6,8);5*1-2H3;;;(H,2,3);;/q;;;;;;;;;;;;;;+1;-1/p-1.
What are the key properties of CID 159043156?
CID 159043156 has a molecular weight of 1258.79 g/mol, XLogP of 7.91, 7 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159043156 is sourced from PubChem (CID 159043156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).