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

C14H26N4O10 — CID 23377783

IUPAC[3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate
SMILESO=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)C(COC1CC[NH+]([O-])CC1)O[N+](=O)[O-]
InChIInChI=1S/C14H26N4O10/c19-15-5-1-11(2-6-15)25-9-13(27-17(21)22)14(28-18(23)24)10-26-12-3-7-16(20)8-4-12/h11-16H,1-10H2
InChIKeyGEBPERXJTLWZEW-UHFFFAOYSA-N
MW410.38 g/mol
LogP-2.74
Rot. Bonds11

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

[3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate (PubChem CID 23377783) has the molecular formula C14H26N4O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate.

Molecular Properties

Compound Name[3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate
PubChem CID23377783
Molecular FormulaC14H26N4O10
Molecular Weight410.38 g/mol
Exact Mass410.16
IUPAC Name[3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate
SMILESO=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)C(COC1CC[NH+]([O-])CC1)O[N+](=O)[O-]
InChIInChI=1S/C14H26N4O10/c19-15-5-1-11(2-6-15)25-9-13(27-17(21)22)14(28-18(23)24)10-26-12-3-7-16(20)8-4-12/h11-16H,1-10H2
InChIKeyGEBPERXJTLWZEW-UHFFFAOYSA-N
XLogP-2.74
TPSA178.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-2.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate?
The IUPAC name of [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate (CID 23377783) is [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate.
What is the SMILES notation for [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate?
The canonical SMILES for [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate is O=[N+]([O-])OC(COC1CC[NH+]([O-])CC1)C(COC1CC[NH+]([O-])CC1)O[N+](=O)[O-].
What is the InChIKey of [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate?
The InChIKey is GEBPERXJTLWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O10/c19-15-5-1-11(2-6-15)25-9-13(27-17(21)22)14(28-18(23)24)10-26-12-3-7-16(20)8-4-12/h11-16H,1-10H2.
What are the key properties of [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate?
[3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate has a molecular weight of 410.38 g/mol, XLogP of -2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitrooxy-1,4-bis[(1-oxidopiperidin-1-ium-4-yl)oxy]butan-2-yl] nitrate is sourced from PubChem (CID 23377783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).