1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate

C13H25N3O7 — CID 23377781

IUPAC1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate
SMILESO=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)COC1CC[NH+]([O-])CC1
InChIInChI=1S/C13H25N3O7/c17-14-5-1-11(2-6-14)21-9-13(23-16(19)20)10-22-12-3-7-15(18)8-4-12/h11-15H,1-10H2
InChIKeySJKKSZFASDGOGM-UHFFFAOYSA-N
MW335.36 g/mol
LogP-2.31
Rot. Bonds8

About 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate

1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate (PubChem CID 23377781) has the molecular formula C13H25N3O7 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate.

Molecular Properties

Compound Name1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate
PubChem CID23377781
Molecular FormulaC13H25N3O7
Molecular Weight335.36 g/mol
Exact Mass335.17
IUPAC Name1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate
SMILESO=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)COC1CC[NH+]([O-])CC1
InChIInChI=1S/C13H25N3O7/c17-14-5-1-11(2-6-14)21-9-13(23-16(19)20)10-22-12-3-7-15(18)8-4-12/h11-15H,1-10H2
InChIKeySJKKSZFASDGOGM-UHFFFAOYSA-N
XLogP-2.31
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate?
The IUPAC name of 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate (CID 23377781) is 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate.
What is the SMILES notation for 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate?
The canonical SMILES for 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate is O=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)COC1CC[NH+]([O-])CC1.
What is the InChIKey of 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate?
The InChIKey is SJKKSZFASDGOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O7/c17-14-5-1-11(2-6-14)21-9-13(23-16(19)20)10-22-12-3-7-15(18)8-4-12/h11-15H,1-10H2.
What are the key properties of 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate?
1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate has a molecular weight of 335.36 g/mol, XLogP of -2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]propan-2-yl nitrate is sourced from PubChem (CID 23377781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).