CID 157388683

C18H32BN4O3 — CID 157388683

IUPAC—
SMILESCC(=O)[C@]1(N=[N+]=[N-])C[C@H]2CNC[C@H]2[C@@H]1CCC[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-JTOWHCCKSA-N
MW363.29 g/mol
LogP2.86
Rot. Bonds9

About CID 157388683

CID 157388683 (PubChem CID 157388683) has the molecular formula C18H32BN4O3 and a molecular weight of 363.29 g/mol.

Molecular Properties

Compound NameCID 157388683
PubChem CID157388683
Molecular FormulaC18H32BN4O3
Molecular Weight363.29 g/mol
Exact Mass363.26
IUPAC Name—
SMILESCC(=O)[C@]1(N=[N+]=[N-])C[C@H]2CNC[C@H]2[C@@H]1CCC[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-JTOWHCCKSA-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 157388683?
The IUPAC name of CID 157388683 (CID 157388683) is not available.
What is the SMILES notation for CID 157388683?
The canonical SMILES for CID 157388683 is CC(=O)[C@]1(N=[N+]=[N-])C[C@H]2CNC[C@H]2[C@@H]1CCC[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 157388683?
The InChIKey is IZAVVKFFPRFZDS-JTOWHCCKSA-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 157388683?
CID 157388683 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 157388683 is sourced from PubChem (CID 157388683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).