CID 166078803

C29H31F5N6O+ — CID 166078803

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H31F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25H,3-9,14H2,1-2H3/q+1/t25-/m1/s1
InChIKeySSSCQLQLCSFKOF-RUZDIDTESA-N
MW574.60 g/mol
LogP6.08
Rot. Bonds6

About CID 166078803

CID 166078803 (PubChem CID 166078803) has the molecular formula C29H31F5N6O+ and a molecular weight of 574.60 g/mol.

Molecular Properties

Compound NameCID 166078803
PubChem CID166078803
Molecular FormulaC29H31F5N6O+
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H31F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25H,3-9,14H2,1-2H3/q+1/t25-/m1/s1
InChIKeySSSCQLQLCSFKOF-RUZDIDTESA-N
XLogP6.08
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.08
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 166078803?
The IUPAC name of CID 166078803 (CID 166078803) is not available.
What is the SMILES notation for CID 166078803?
The canonical SMILES for CID 166078803 is C[N+]1=CN=N[C]1[C@@H](c1cc(F)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166078803?
The InChIKey is SSSCQLQLCSFKOF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H31F5N6O/c1-28(31)6-8-38(9-7-28)14-18-10-23(29(32,33)34)24-16-39(27(41)40(24)15-18)22-12-20(11-21(30)13-22)25(19-4-3-5-19)26-36-35-17-37(26)2/h10-13,15-17,19,25H,3-9,14H2,1-2H3/q+1/t25-/m1/s1.
What are the key properties of CID 166078803?
CID 166078803 has a molecular weight of 574.60 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166078803 is sourced from PubChem (CID 166078803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).