CID 166079965

C32H38F5N7O+ — CID 166079965

IUPAC—
SMILESCC.C[C@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5CC(C#N)C5)c4)c(=O)n3c2)CCC1(F)F.C[C]1N=NC=[N+]1C
InChIInChI=1S/C26H25F5N4O.C4H7N3.C2H6/c1-16-12-33(6-5-25(16,27)28)13-18-9-22(26(29,30)31)23-15-34(24(36)35(23)14-18)21-4-2-3-19(10-21)20-7-17(8-20)11-32;1-4-6-5-3-7(4)2;1-2/h2-4,9-10,14-17,20H,5-8,12-13H2,1H3;3H,1-2H3;1-2H3/q;+1;/t16-,17?,20?;;/m0../s1
InChIKeyBANHSANVAJZNSH-XONSGUEZSA-N
MW631.69 g/mol
LogP7.26
Rot. Bonds4

About CID 166079965

CID 166079965 (PubChem CID 166079965) has the molecular formula C32H38F5N7O+ and a molecular weight of 631.69 g/mol.

Molecular Properties

Compound NameCID 166079965
PubChem CID166079965
Molecular FormulaC32H38F5N7O+
Molecular Weight631.69 g/mol
Exact Mass631.31
IUPAC Name—
SMILESCC.C[C@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5CC(C#N)C5)c4)c(=O)n3c2)CCC1(F)F.C[C]1N=NC=[N+]1C
InChIInChI=1S/C26H25F5N4O.C4H7N3.C2H6/c1-16-12-33(6-5-25(16,27)28)13-18-9-22(26(29,30)31)23-15-34(24(36)35(23)14-18)21-4-2-3-19(10-21)20-7-17(8-20)11-32;1-4-6-5-3-7(4)2;1-2/h2-4,9-10,14-17,20H,5-8,12-13H2,1H3;3H,1-2H3;1-2H3/q;+1;/t16-,17?,20?;;/m0../s1
InChIKeyBANHSANVAJZNSH-XONSGUEZSA-N
XLogP7.26
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 57.26
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 166079965?
The IUPAC name of CID 166079965 (CID 166079965) is not available.
What is the SMILES notation for CID 166079965?
The canonical SMILES for CID 166079965 is CC.C[C@H]1CN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C5CC(C#N)C5)c4)c(=O)n3c2)CCC1(F)F.C[C]1N=NC=[N+]1C.
What is the InChIKey of CID 166079965?
The InChIKey is BANHSANVAJZNSH-XONSGUEZSA-N. The full InChI is InChI=1S/C26H25F5N4O.C4H7N3.C2H6/c1-16-12-33(6-5-25(16,27)28)13-18-9-22(26(29,30)31)23-15-34(24(36)35(23)14-18)21-4-2-3-19(10-21)20-7-17(8-20)11-32;1-4-6-5-3-7(4)2;1-2/h2-4,9-10,14-17,20H,5-8,12-13H2,1H3;3H,1-2H3;1-2H3/q;+1;/t16-,17?,20?;;/m0../s1.
What are the key properties of CID 166079965?
CID 166079965 has a molecular weight of 631.69 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166079965 is sourced from PubChem (CID 166079965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).