CID 157322417

C27H59B3N3O6 — CID 157322417

IUPAC—
SMILESC.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1
InChIInChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.3CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;3*1H4
InChIKeyRGSJDCUVWVVMEM-UHFFFAOYSA-N
MW554.22 g/mol
LogP3.84
Rot. Bonds5

About CID 157322417

CID 157322417 (PubChem CID 157322417) has the molecular formula C27H59B3N3O6 and a molecular weight of 554.22 g/mol.

Molecular Properties

Compound NameCID 157322417
PubChem CID157322417
Molecular FormulaC27H59B3N3O6
Molecular Weight554.22 g/mol
Exact Mass554.47
IUPAC Name—
SMILESC.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1
InChIInChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.3CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;3*1H4
InChIKeyRGSJDCUVWVVMEM-UHFFFAOYSA-N
XLogP3.84
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.22
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 157322417?
The IUPAC name of CID 157322417 (CID 157322417) is not available.
What is the SMILES notation for CID 157322417?
The canonical SMILES for CID 157322417 is C.C.C.COC(=O)C1CCCNC1.C[B]C.C[B]N1CCCC(C(=O)O)C1.C[B]N1CCCC(C(=O)OC)C1.
What is the InChIKey of CID 157322417?
The InChIKey is RGSJDCUVWVVMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BNO2.C7H13BNO2.C7H13NO2.C2H6B.3CH4/c1-9-10-5-3-4-7(6-10)8(11)12-2;1-8-9-4-2-3-6(5-9)7(10)11;1-10-7(9)6-3-2-4-8-5-6;1-3-2;;;/h7H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,10,11);6,8H,2-5H2,1H3;1-2H3;3*1H4.
What are the key properties of CID 157322417?
CID 157322417 has a molecular weight of 554.22 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157322417 is sourced from PubChem (CID 157322417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).