3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)

C16H26F6N4O4 — CID 87260659

IUPAC3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)
SMILESC1C[N+]2(CCN1)CC[N+]1(CCNCC1)CC2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H26N4.2C2HF3O2/c1-5-15(6-2-13-1)9-11-16(12-10-15)7-3-14-4-8-16;2*3-2(4,5)1(6)7/h13-14H,1-12H2;2*(H,6,7)/q+2;;/p-2
InChIKeyAQJKCCCOCWWRBE-UHFFFAOYSA-L
MW452.40 g/mol
LogP-2.56
Rot. Bonds

About 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)

3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate) (PubChem CID 87260659) has the molecular formula C16H26F6N4O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)
PubChem CID87260659
Molecular FormulaC16H26F6N4O4
Molecular Weight452.40 g/mol
Exact Mass452.19
IUPAC Name3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)
SMILESC1C[N+]2(CCN1)CC[N+]1(CCNCC1)CC2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H26N4.2C2HF3O2/c1-5-15(6-2-13-1)9-11-16(12-10-15)7-3-14-4-8-16;2*3-2(4,5)1(6)7/h13-14H,1-12H2;2*(H,6,7)/q+2;;/p-2
InChIKeyAQJKCCCOCWWRBE-UHFFFAOYSA-L
XLogP-2.56
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate) (CID 87260659) is 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate) is C1C[N+]2(CCN1)CC[N+]1(CCNCC1)CC2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)?
The InChIKey is AQJKCCCOCWWRBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26N4.2C2HF3O2/c1-5-15(6-2-13-1)9-11-16(12-10-15)7-3-14-4-8-16;2*3-2(4,5)1(6)7/h13-14H,1-12H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate)?
3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate) has a molecular weight of 452.40 g/mol, XLogP of -2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87260659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).