N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide

C20H22B2N2O6 — CID 155545916

IUPACN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide
SMILESO=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H22B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h5-10,27-28H,1-4,11-12H2,(H,23,25)(H,24,26)
InChIKeyZCLVXCKBENBHGU-UHFFFAOYSA-N
MW408.03 g/mol
LogP0.26
Rot. Bonds7

About N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide

N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide (PubChem CID 155545916) has the molecular formula C20H22B2N2O6 and a molecular weight of 408.03 g/mol. Its IUPAC name is N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide.

Molecular Properties

Compound NameN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide
PubChem CID155545916
Molecular FormulaC20H22B2N2O6
Molecular Weight408.03 g/mol
Exact Mass408.17
IUPAC NameN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide
SMILESO=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H22B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h5-10,27-28H,1-4,11-12H2,(H,23,25)(H,24,26)
InChIKeyZCLVXCKBENBHGU-UHFFFAOYSA-N
XLogP0.26
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.03
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide?
The IUPAC name of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide (CID 155545916) is N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide.
What is the SMILES notation for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide?
The canonical SMILES for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide is O=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide?
The InChIKey is ZCLVXCKBENBHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22B2N2O6/c25-19(23-15-7-5-13-11-29-21(27)17(13)9-15)3-1-2-4-20(26)24-16-8-6-14-12-30-22(28)18(14)10-16/h5-10,27-28H,1-4,11-12H2,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide?
N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide has a molecular weight of 408.03 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)hexanediamide is sourced from PubChem (CID 155545916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).