CID 166080319

C30H30F3N7O+ — CID 166080319

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C30H30F3N7O/c1-37-18-35-36-27(37)26(21-3-2-4-21)22-9-19(13-34)10-23(12-22)39-16-25-24(30(31,32)33)11-20(15-40(25)28(39)41)14-38-8-7-29(17-38)5-6-29/h9-12,15-16,18,21,26H,2-8,14,17H2,1H3/q+1/t26-/m0/s1
InChIKeyBSRIEHYROLINPG-SANMLTNESA-N
MW561.61 g/mol
LogP5.48
Rot. Bonds6

About CID 166080319

CID 166080319 (PubChem CID 166080319) has the molecular formula C30H30F3N7O+ and a molecular weight of 561.61 g/mol.

Molecular Properties

Compound NameCID 166080319
PubChem CID166080319
Molecular FormulaC30H30F3N7O+
Molecular Weight561.61 g/mol
Exact Mass561.25
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C30H30F3N7O/c1-37-18-35-36-27(37)26(21-3-2-4-21)22-9-19(13-34)10-23(12-22)39-16-25-24(30(31,32)33)11-20(15-40(25)28(39)41)14-38-8-7-29(17-38)5-6-29/h9-12,15-16,18,21,26H,2-8,14,17H2,1H3/q+1/t26-/m0/s1
InChIKeyBSRIEHYROLINPG-SANMLTNESA-N
XLogP5.48
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 166080319?
The IUPAC name of CID 166080319 (CID 166080319) is not available.
What is the SMILES notation for CID 166080319?
The canonical SMILES for CID 166080319 is C[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166080319?
The InChIKey is BSRIEHYROLINPG-SANMLTNESA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-37-18-35-36-27(37)26(21-3-2-4-21)22-9-19(13-34)10-23(12-22)39-16-25-24(30(31,32)33)11-20(15-40(25)28(39)41)14-38-8-7-29(17-38)5-6-29/h9-12,15-16,18,21,26H,2-8,14,17H2,1H3/q+1/t26-/m0/s1.
What are the key properties of CID 166080319?
CID 166080319 has a molecular weight of 561.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080319 is sourced from PubChem (CID 166080319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).