CID 160842253

C42H57BN2NaO8 — CID 160842253

IUPAC—
SMILESC.C.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1C=O.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1CO.[B].[H-].[Na+]
InChIInChI=1S/C20H25NO4.C20H23NO4.2CH4.B.Na.H/c2*1-4-21(5-2)20(23)19-17(13-22)16(15-9-7-6-8-10-15)11-12-18(19)25-14-24-3;;;;;/h6-12,22H,4-5,13-14H2,1-3H3;6-13H,4-5,14H2,1-3H3;2*1H4;;;/q;;;;;+1;-1
InChIKeyMTIPUFCHINNKHG-UHFFFAOYSA-N
MW751.73 g/mol
LogP4.95
Rot. Bonds16

About CID 160842253

CID 160842253 (PubChem CID 160842253) has the molecular formula C42H57BN2NaO8 and a molecular weight of 751.73 g/mol.

Molecular Properties

Compound NameCID 160842253
PubChem CID160842253
Molecular FormulaC42H57BN2NaO8
Molecular Weight751.73 g/mol
Exact Mass751.41
IUPAC Name—
SMILESC.C.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1C=O.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1CO.[B].[H-].[Na+]
InChIInChI=1S/C20H25NO4.C20H23NO4.2CH4.B.Na.H/c2*1-4-21(5-2)20(23)19-17(13-22)16(15-9-7-6-8-10-15)11-12-18(19)25-14-24-3;;;;;/h6-12,22H,4-5,13-14H2,1-3H3;6-13H,4-5,14H2,1-3H3;2*1H4;;;/q;;;;;+1;-1
InChIKeyMTIPUFCHINNKHG-UHFFFAOYSA-N
XLogP4.95
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160842253?
The IUPAC name of CID 160842253 (CID 160842253) is not available.
What is the SMILES notation for CID 160842253?
The canonical SMILES for CID 160842253 is C.C.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1C=O.CCN(CC)C(=O)c1c(OCOC)ccc(-c2ccccc2)c1CO.[B].[H-].[Na+].
What is the InChIKey of CID 160842253?
The InChIKey is MTIPUFCHINNKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.C20H23NO4.2CH4.B.Na.H/c2*1-4-21(5-2)20(23)19-17(13-22)16(15-9-7-6-8-10-15)11-12-18(19)25-14-24-3;;;;;/h6-12,22H,4-5,13-14H2,1-3H3;6-13H,4-5,14H2,1-3H3;2*1H4;;;/q;;;;;+1;-1.
What are the key properties of CID 160842253?
CID 160842253 has a molecular weight of 751.73 g/mol, XLogP of 4.95, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160842253 is sourced from PubChem (CID 160842253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).