CID 157388682

C18H32BN4O3 — CID 157388682

IUPAC—
SMILESCC(=O)C1(N=[N+]=[N-])C[C@H]2CNC[C@H]2C1CCC[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C18H32BN4O3/c1-12(24)18(22-23-20)9-13-10-21-11-14(13)15(18)7-6-8-19-26-17(4,5)16(2,3)25/h13-15,21,25H,6-11H2,1-5H3/t13-,14+,15?,18?/m0/s1
InChIKeyIZAVVKFFPRFZDS-JGTPUYEMSA-N
MW363.29 g/mol
LogP2.86
Rot. Bonds9

About CID 157388682

CID 157388682 (PubChem CID 157388682) has the molecular formula C18H32BN4O3 and a molecular weight of 363.29 g/mol.

Molecular Properties

Compound NameCID 157388682
PubChem CID157388682
Molecular FormulaC18H32BN4O3
Molecular Weight363.29 g/mol
Exact Mass363.26
IUPAC Name—
SMILESCC(=O)C1(N=[N+]=[N-])C[C@H]2CNC[C@H]2C1CCC[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C18H32BN4O3/c1-12(24)18(22-23-20)9-13-10-21-11-14(13)15(18)7-6-8-19-26-17(4,5)16(2,3)25/h13-15,21,25H,6-11H2,1-5H3/t13-,14+,15?,18?/m0/s1
InChIKeyIZAVVKFFPRFZDS-JGTPUYEMSA-N
XLogP2.86
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157388682?
The IUPAC name of CID 157388682 (CID 157388682) is not available.
What is the SMILES notation for CID 157388682?
The canonical SMILES for CID 157388682 is CC(=O)C1(N=[N+]=[N-])C[C@H]2CNC[C@H]2C1CCC[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 157388682?
The InChIKey is IZAVVKFFPRFZDS-JGTPUYEMSA-N. The full InChI is InChI=1S/C18H32BN4O3/c1-12(24)18(22-23-20)9-13-10-21-11-14(13)15(18)7-6-8-19-26-17(4,5)16(2,3)25/h13-15,21,25H,6-11H2,1-5H3/t13-,14+,15?,18?/m0/s1.
What are the key properties of CID 157388682?
CID 157388682 has a molecular weight of 363.29 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157388682 is sourced from PubChem (CID 157388682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).