1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol

C20H24N6O4 — CID 59824366

IUPAC1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
SMILES[N-]=[N+]=NCC(O)C(OCc1ccccc1)C(OCc1ccccc1)C(O)CN=[N+]=[N-]
InChIInChI=1S/C20H24N6O4/c21-25-23-11-17(27)19(29-13-15-7-3-1-4-8-15)20(18(28)12-24-26-22)30-14-16-9-5-2-6-10-16/h1-10,17-20,27-28H,11-14H2
InChIKeyBBAJTKXGRLGRBA-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.50
Rot. Bonds13

About 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol

1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol (PubChem CID 59824366) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol.

Molecular Properties

Compound Name1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
PubChem CID59824366
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
SMILES[N-]=[N+]=NCC(O)C(OCc1ccccc1)C(OCc1ccccc1)C(O)CN=[N+]=[N-]
InChIInChI=1S/C20H24N6O4/c21-25-23-11-17(27)19(29-13-15-7-3-1-4-8-15)20(18(28)12-24-26-22)30-14-16-9-5-2-6-10-16/h1-10,17-20,27-28H,11-14H2
InChIKeyBBAJTKXGRLGRBA-UHFFFAOYSA-N
XLogP3.50
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-2-phenylmethoxypropanal
CID 130004617
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
CID 159201946
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
(E,4R,5S,6R)-7-azido-4,5,6-tris(phenylmethoxy)hept-2-en-1-ol
CID 101068685
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170169833
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
(1R)-2-azido-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 86605117

Frequently Asked Questions

What is the IUPAC name of 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol?
The IUPAC name of 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol (CID 59824366) is 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol.
What is the SMILES notation for 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol?
The canonical SMILES for 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol is [N-]=[N+]=NCC(O)C(OCc1ccccc1)C(OCc1ccccc1)C(O)CN=[N+]=[N-].
What is the InChIKey of 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol?
The InChIKey is BBAJTKXGRLGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c21-25-23-11-17(27)19(29-13-15-7-3-1-4-8-15)20(18(28)12-24-26-22)30-14-16-9-5-2-6-10-16/h1-10,17-20,27-28H,11-14H2.
What are the key properties of 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol?
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol has a molecular weight of 412.45 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol is sourced from PubChem (CID 59824366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).