CID 158335191

C29H45BN2NaO5 — CID 158335191

IUPAC—
SMILESCN1CC(=O)CCC(OCc2ccccc2)C1.CN1CC(O)CCC(OCc2ccccc2)C1.CO.[B].[H-].[Na+]
InChIInChI=1S/C14H21NO2.C14H19NO2.CH4O.B.Na.H/c2*1-15-9-13(16)7-8-14(10-15)17-11-12-5-3-2-4-6-12;1-2;;;/h2-6,13-14,16H,7-11H2,1H3;2-6,14H,7-11H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyVKHBPCVBIUACTN-UHFFFAOYSA-N
MW535.49 g/mol
LogP-0.13
Rot. Bonds6

About CID 158335191

CID 158335191 (PubChem CID 158335191) has the molecular formula C29H45BN2NaO5 and a molecular weight of 535.49 g/mol.

Molecular Properties

Compound NameCID 158335191
PubChem CID158335191
Molecular FormulaC29H45BN2NaO5
Molecular Weight535.49 g/mol
Exact Mass535.33
IUPAC Name—
SMILESCN1CC(=O)CCC(OCc2ccccc2)C1.CN1CC(O)CCC(OCc2ccccc2)C1.CO.[B].[H-].[Na+]
InChIInChI=1S/C14H21NO2.C14H19NO2.CH4O.B.Na.H/c2*1-15-9-13(16)7-8-14(10-15)17-11-12-5-3-2-4-6-12;1-2;;;/h2-6,13-14,16H,7-11H2,1H3;2-6,14H,7-11H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyVKHBPCVBIUACTN-UHFFFAOYSA-N
XLogP-0.13
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 158335191?
The IUPAC name of CID 158335191 (CID 158335191) is not available.
What is the SMILES notation for CID 158335191?
The canonical SMILES for CID 158335191 is CN1CC(=O)CCC(OCc2ccccc2)C1.CN1CC(O)CCC(OCc2ccccc2)C1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 158335191?
The InChIKey is VKHBPCVBIUACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C14H19NO2.CH4O.B.Na.H/c2*1-15-9-13(16)7-8-14(10-15)17-11-12-5-3-2-4-6-12;1-2;;;/h2-6,13-14,16H,7-11H2,1H3;2-6,14H,7-11H2,1H3;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 158335191?
CID 158335191 has a molecular weight of 535.49 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158335191 is sourced from PubChem (CID 158335191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).