1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone

C19H33N3O6 — CID 170397166

IUPAC1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone
SMILESO=C1CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1
InChIInChI=1S/C19H33N3O6/c23-16-8-4-1-2-6-14-22(28)19(26)12-10-17(24)20-13-5-3-7-15-21(27)18(25)11-9-16/h27-28H,1-15H2,(H,20,24)
InChIKeyXZSUPEKLJUFHOG-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.80
Rot. Bonds

About 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone

1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone (PubChem CID 170397166) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone.

Molecular Properties

Compound Name1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone
PubChem CID170397166
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone
SMILESO=C1CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1
InChIInChI=1S/C19H33N3O6/c23-16-8-4-1-2-6-14-22(28)19(26)12-10-17(24)20-13-5-3-7-15-21(27)18(25)11-9-16/h27-28H,1-15H2,(H,20,24)
InChIKeyXZSUPEKLJUFHOG-UHFFFAOYSA-N
XLogP1.80
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18987030
bis(azepan-2-one);dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone?
The IUPAC name of 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone (CID 170397166) is 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone.
What is the SMILES notation for 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone?
The canonical SMILES for 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone is O=C1CCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1.
What is the InChIKey of 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone?
The InChIKey is XZSUPEKLJUFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O6/c23-16-8-4-1-2-6-14-22(28)19(26)12-10-17(24)20-13-5-3-7-15-21(27)18(25)11-9-16/h27-28H,1-15H2,(H,20,24).
What are the key properties of 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone?
1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone has a molecular weight of 399.49 g/mol, XLogP of 1.80, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dihydroxy-1,6,12-triazacyclodocosane-2,5,13,16-tetrone is sourced from PubChem (CID 170397166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).