CID 158969332

C43H51BBr2N2NaO6 — CID 158969332

IUPAC—
SMILESC=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)C1.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)CC1=O.OOO.[B].[H-].[Na+]
InChIInChI=1S/C22H24BrNO.C21H24BrNO2.B.Na.H2O3.H/c1-3-13-22(19-7-5-4-6-8-19)14-15-24(21(25)16-22)17(2)18-9-11-20(23)12-10-18;1-16(17-7-9-19(22)10-8-17)23-13-11-21(12-14-24,15-20(23)25)18-5-3-2-4-6-18;;;1-3-2;/h3-12,17H,1,13-16H2,2H3;2-10,16,24H,11-15H2,1H3;;;1-2H;/q;;;+1;;-1/t17-,22-;16-,21+;;;;/m00..../s1
InChIKeyIFVWLOSMLHVAEW-LZLMDUKQSA-N
MW885.50 g/mol
LogP6.78
Rot. Bonds10

About CID 158969332

CID 158969332 (PubChem CID 158969332) has the molecular formula C43H51BBr2N2NaO6 and a molecular weight of 885.50 g/mol.

Molecular Properties

Compound NameCID 158969332
PubChem CID158969332
Molecular FormulaC43H51BBr2N2NaO6
Molecular Weight885.50 g/mol
Exact Mass883.21
IUPAC Name—
SMILESC=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)C1.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)CC1=O.OOO.[B].[H-].[Na+]
InChIInChI=1S/C22H24BrNO.C21H24BrNO2.B.Na.H2O3.H/c1-3-13-22(19-7-5-4-6-8-19)14-15-24(21(25)16-22)17(2)18-9-11-20(23)12-10-18;1-16(17-7-9-19(22)10-8-17)23-13-11-21(12-14-24,15-20(23)25)18-5-3-2-4-6-18;;;1-3-2;/h3-12,17H,1,13-16H2,2H3;2-10,16,24H,11-15H2,1H3;;;1-2H;/q;;;+1;;-1/t17-,22-;16-,21+;;;;/m00..../s1
InChIKeyIFVWLOSMLHVAEW-LZLMDUKQSA-N
XLogP6.78
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.50
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 158969332?
The IUPAC name of CID 158969332 (CID 158969332) is not available.
What is the SMILES notation for CID 158969332?
The canonical SMILES for CID 158969332 is C=CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)C1.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)CC1=O.OOO.[B].[H-].[Na+].
What is the InChIKey of CID 158969332?
The InChIKey is IFVWLOSMLHVAEW-LZLMDUKQSA-N. The full InChI is InChI=1S/C22H24BrNO.C21H24BrNO2.B.Na.H2O3.H/c1-3-13-22(19-7-5-4-6-8-19)14-15-24(21(25)16-22)17(2)18-9-11-20(23)12-10-18;1-16(17-7-9-19(22)10-8-17)23-13-11-21(12-14-24,15-20(23)25)18-5-3-2-4-6-18;;;1-3-2;/h3-12,17H,1,13-16H2,2H3;2-10,16,24H,11-15H2,1H3;;;1-2H;/q;;;+1;;-1/t17-,22-;16-,21+;;;;/m00..../s1.
What are the key properties of CID 158969332?
CID 158969332 has a molecular weight of 885.50 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158969332 is sourced from PubChem (CID 158969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).