CID 11516780

C17H31BF4N3O2 — CID 11516780

IUPAC—
SMILESC[n+]1ccn(CCCCOC2CC(C)(C)N([O])C(C)(C)C2)c1.F[B-](F)(F)F
InChIInChI=1S/C17H31N3O2.BF4/c1-16(2)12-15(13-17(3,4)20(16)21)22-11-7-6-8-19-10-9-18(5)14-19;2-1(3,4)5/h9-10,14-15H,6-8,11-13H2,1-5H3;/q+1;-1
InChIKeyYXRDVXGTOCLMFP-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.78
Rot. Bonds6

About CID 11516780

CID 11516780 (PubChem CID 11516780) has the molecular formula C17H31BF4N3O2 and a molecular weight of 396.26 g/mol.

Molecular Properties

Compound NameCID 11516780
PubChem CID11516780
Molecular FormulaC17H31BF4N3O2
Molecular Weight396.26 g/mol
Exact Mass396.24
IUPAC Name—
SMILESC[n+]1ccn(CCCCOC2CC(C)(C)N([O])C(C)(C)C2)c1.F[B-](F)(F)F
InChIInChI=1S/C17H31N3O2.BF4/c1-16(2)12-15(13-17(3,4)20(16)21)22-11-7-6-8-19-10-9-18(5)14-19;2-1(3,4)5/h9-10,14-15H,6-8,11-13H2,1-5H3;/q+1;-1
InChIKeyYXRDVXGTOCLMFP-UHFFFAOYSA-N
XLogP3.78
TPSA41.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11516780?
The IUPAC name of CID 11516780 (CID 11516780) is not available.
What is the SMILES notation for CID 11516780?
The canonical SMILES for CID 11516780 is C[n+]1ccn(CCCCOC2CC(C)(C)N([O])C(C)(C)C2)c1.F[B-](F)(F)F.
What is the InChIKey of CID 11516780?
The InChIKey is YXRDVXGTOCLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2.BF4/c1-16(2)12-15(13-17(3,4)20(16)21)22-11-7-6-8-19-10-9-18(5)14-19;2-1(3,4)5/h9-10,14-15H,6-8,11-13H2,1-5H3;/q+1;-1.
What are the key properties of CID 11516780?
CID 11516780 has a molecular weight of 396.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11516780 is sourced from PubChem (CID 11516780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).