CID 158089024

C43H55BCl2N2NaO3 — CID 158089024

IUPAC—
SMILESCO.O=C(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.OC(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.[B].[H-].[Na+]
InChIInChI=1S/C21H26ClNO.C21H24ClNO.CH4O.B.Na.H/c2*22-20-12-10-19(11-13-20)21(24)16-23-14-4-7-18(15-23)9-8-17-5-2-1-3-6-17;1-2;;;/h1-3,5-6,10-13,18,21,24H,4,7-9,14-16H2;1-3,5-6,10-13,18H,4,7-9,14-16H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyNKYQGGLSOVXYMZ-UHFFFAOYSA-N
MW752.63 g/mol
LogP5.93
Rot. Bonds12

About CID 158089024

CID 158089024 (PubChem CID 158089024) has the molecular formula C43H55BCl2N2NaO3 and a molecular weight of 752.63 g/mol.

Molecular Properties

Compound NameCID 158089024
PubChem CID158089024
Molecular FormulaC43H55BCl2N2NaO3
Molecular Weight752.63 g/mol
Exact Mass751.36
IUPAC Name—
SMILESCO.O=C(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.OC(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.[B].[H-].[Na+]
InChIInChI=1S/C21H26ClNO.C21H24ClNO.CH4O.B.Na.H/c2*22-20-12-10-19(11-13-20)21(24)16-23-14-4-7-18(15-23)9-8-17-5-2-1-3-6-17;1-2;;;/h1-3,5-6,10-13,18,21,24H,4,7-9,14-16H2;1-3,5-6,10-13,18H,4,7-9,14-16H2;2H,1H3;;;/q;;;;+1;-1
InChIKeyNKYQGGLSOVXYMZ-UHFFFAOYSA-N
XLogP5.93
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158089024?
The IUPAC name of CID 158089024 (CID 158089024) is not available.
What is the SMILES notation for CID 158089024?
The canonical SMILES for CID 158089024 is CO.O=C(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.OC(CN1CCCC(CCc2ccccc2)C1)c1ccc(Cl)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 158089024?
The InChIKey is NKYQGGLSOVXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO.C21H24ClNO.CH4O.B.Na.H/c2*22-20-12-10-19(11-13-20)21(24)16-23-14-4-7-18(15-23)9-8-17-5-2-1-3-6-17;1-2;;;/h1-3,5-6,10-13,18,21,24H,4,7-9,14-16H2;1-3,5-6,10-13,18H,4,7-9,14-16H2;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 158089024?
CID 158089024 has a molecular weight of 752.63 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158089024 is sourced from PubChem (CID 158089024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).