CID 160757868

C48H72BBrCl4N15NaO7S- — CID 160757868

IUPAC—
SMILESCC.CC.CC.CC.CC.CCOC(CBr)OCC.COC(=O)c1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.B.ClHO2S.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-3-8-6(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;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;6H,3-5H2,1-2H3;1-4H;1-2H,(H2,6,8);5*1-2H3;;(H,2,3);;/q;;;;;;;;;;;;;+1;-1/p-1
InChIKeyPEKWJWSGQYTFBO-UHFFFAOYSA-M
MW1258.79 g/mol
LogP7.97
Rot. Bonds8

About CID 160757868

CID 160757868 (PubChem CID 160757868) has the molecular formula C48H72BBrCl4N15NaO7S- and a molecular weight of 1258.79 g/mol.

Molecular Properties

Compound NameCID 160757868
PubChem CID160757868
Molecular FormulaC48H72BBrCl4N15NaO7S-
Molecular Weight1258.79 g/mol
Exact Mass1255.34
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CCOC(CBr)OCC.COC(=O)c1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+]
InChIInChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.B.ClHO2S.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-3-8-6(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;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;6H,3-5H2,1-2H3;1-4H;1-2H,(H2,6,8);5*1-2H3;;(H,2,3);;/q;;;;;;;;;;;;;+1;-1/p-1
InChIKeyPEKWJWSGQYTFBO-UHFFFAOYSA-M
XLogP7.97
TPSA277.68 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.79
LogP ≤ 57.97
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 160757868?
The IUPAC name of CID 160757868 (CID 160757868) is not available.
What is the SMILES notation for CID 160757868?
The canonical SMILES for CID 160757868 is CC.CC.CC.CC.CC.CCOC(CBr)OCC.COC(=O)c1ccc2nccn2n1.ClCc1ccc2nccn2n1.Clc1ccc2nccn2n1.Nc1ccc(Cl)nn1.O=S([O-])Cl.OCc1ccc2nccn2n1.[B].[H-].[Na+].
What is the InChIKey of CID 160757868?
The InChIKey is PEKWJWSGQYTFBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3O2.C7H6ClN3.C7H7N3O.C6H13BrO2.C6H4ClN3.C4H4ClN3.5C2H6.B.ClHO2S.Na.H/c1-13-8(12)6-2-3-7-9-4-5-11(7)10-6;8-5-6-1-2-7-9-3-4-11(7)10-6;11-5-6-1-2-7-8-3-4-10(7)9-6;1-3-8-6(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;;1-4(2)3;;/h2-5H,1H3;1-4H,5H2;1-4,11H,5H2;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 160757868?
CID 160757868 has a molecular weight of 1258.79 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160757868 is sourced from PubChem (CID 160757868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).