CID 166078804

C28H31F3N6O+ — CID 166078804

IUPAC—
SMILESC[C@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H31F3N6O/c1-18-9-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-33-32-17-34(26)2/h4,7-8,11-12,15-18,20,25H,3,5-6,9-10,13-14H2,1-2H3/q+1/t18-,25+/m0/s1
InChIKeyXRFKCQZMTJUUBF-AVRWGWEMSA-N
MW524.59 g/mol
LogP5.46
Rot. Bonds6

About CID 166078804

CID 166078804 (PubChem CID 166078804) has the molecular formula C28H31F3N6O+ and a molecular weight of 524.59 g/mol.

Molecular Properties

Compound NameCID 166078804
PubChem CID166078804
Molecular FormulaC28H31F3N6O+
Molecular Weight524.59 g/mol
Exact Mass524.25
IUPAC Name—
SMILESC[C@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H31F3N6O/c1-18-9-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-33-32-17-34(26)2/h4,7-8,11-12,15-18,20,25H,3,5-6,9-10,13-14H2,1-2H3/q+1/t18-,25+/m0/s1
InChIKeyXRFKCQZMTJUUBF-AVRWGWEMSA-N
XLogP5.46
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166078804?
The IUPAC name of CID 166078804 (CID 166078804) is not available.
What is the SMILES notation for CID 166078804?
The canonical SMILES for CID 166078804 is C[C@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H]([C]5N=NC=[N+]5C)C5CCC5)c4)c(=O)n3c2)C1.
What is the InChIKey of CID 166078804?
The InChIKey is XRFKCQZMTJUUBF-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-18-9-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-33-32-17-34(26)2/h4,7-8,11-12,15-18,20,25H,3,5-6,9-10,13-14H2,1-2H3/q+1/t18-,25+/m0/s1.
What are the key properties of CID 166078804?
CID 166078804 has a molecular weight of 524.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166078804 is sourced from PubChem (CID 166078804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).