CID 161357160

C50H63BBr2N4NaO9S2 — CID 161357160

IUPAC—
SMILESCC(=O)OOC(C)=O.CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3cccs3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.O=Cc1cccs1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H27BrN2OS.C17H23BrN2O.C5H4OS.C4H6O4.C2H3BO2.Na/c1-3-25(4-2)22(26)19-9-7-17(8-10-19)21(23)18-11-13-24(14-12-18)16-20-6-5-15-27-20;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;6-4-5-2-1-3-7-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-10,15H,3-4,11-14,16H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1-4H;1-2H3;1H3;/q;;;;-1;+1
InChIKeyJQHLTYPXZVVFFD-UHFFFAOYSA-N
MW1121.82 g/mol
LogP7.52
Rot. Bonds11

About CID 161357160

CID 161357160 (PubChem CID 161357160) has the molecular formula C50H63BBr2N4NaO9S2 and a molecular weight of 1121.82 g/mol.

Molecular Properties

Compound NameCID 161357160
PubChem CID161357160
Molecular FormulaC50H63BBr2N4NaO9S2
Molecular Weight1121.82 g/mol
Exact Mass1119.24
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3cccs3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.O=Cc1cccs1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C22H27BrN2OS.C17H23BrN2O.C5H4OS.C4H6O4.C2H3BO2.Na/c1-3-25(4-2)22(26)19-9-7-17(8-10-19)21(23)18-11-13-24(14-12-18)16-20-6-5-15-27-20;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;6-4-5-2-1-3-7-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-10,15H,3-4,11-14,16H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1-4H;1-2H3;1H3;/q;;;;-1;+1
InChIKeyJQHLTYPXZVVFFD-UHFFFAOYSA-N
XLogP7.52
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.82
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 161357160?
The IUPAC name of CID 161357160 (CID 161357160) is not available.
What is the SMILES notation for CID 161357160?
The canonical SMILES for CID 161357160 is CC(=O)OOC(C)=O.CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(Cc3cccs3)CC2)cc1.CCN(CC)C(=O)c1ccc(C(Br)=C2CCNCC2)cc1.O=Cc1cccs1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 161357160?
The InChIKey is JQHLTYPXZVVFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2OS.C17H23BrN2O.C5H4OS.C4H6O4.C2H3BO2.Na/c1-3-25(4-2)22(26)19-9-7-17(8-10-19)21(23)18-11-13-24(14-12-18)16-20-6-5-15-27-20;1-3-20(4-2)17(21)15-7-5-13(6-8-15)16(18)14-9-11-19-12-10-14;6-4-5-2-1-3-7-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-10,15H,3-4,11-14,16H2,1-2H3;5-8,19H,3-4,9-12H2,1-2H3;1-4H;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 161357160?
CID 161357160 has a molecular weight of 1121.82 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161357160 is sourced from PubChem (CID 161357160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).