CID 161321330

C44H48BBrCl4N6O8 — CID 161321330

IUPAC—
SMILESCC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C6H5BCl2O2/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;8-5-1-4(7(10)11)2-6(9)3-5/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);1-3,10-11H
InChIKeyVKEKMHVOIIWSEU-UHFFFAOYSA-N
MW1021.43 g/mol
LogP7.91
Rot. Bonds2

About CID 161321330

CID 161321330 (PubChem CID 161321330) has the molecular formula C44H48BBrCl4N6O8 and a molecular weight of 1021.43 g/mol.

Molecular Properties

Compound NameCID 161321330
PubChem CID161321330
Molecular FormulaC44H48BBrCl4N6O8
Molecular Weight1021.43 g/mol
Exact Mass1018.16
IUPAC Name—
SMILESCC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C6H5BCl2O2/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;8-5-1-4(7(10)11)2-6(9)3-5/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);1-3,10-11H
InChIKeyVKEKMHVOIIWSEU-UHFFFAOYSA-N
XLogP7.91
TPSA179.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.43
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161321330?
The IUPAC name of CID 161321330 (CID 161321330) is not available.
What is the SMILES notation for CID 161321330?
The canonical SMILES for CID 161321330 is CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.OB(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of CID 161321330?
The InChIKey is VKEKMHVOIIWSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C6H5BCl2O2/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;8-5-1-4(7(10)11)2-6(9)3-5/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);1-3,10-11H.
What are the key properties of CID 161321330?
CID 161321330 has a molecular weight of 1021.43 g/mol, XLogP of 7.91, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161321330 is sourced from PubChem (CID 161321330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).