CID 11490149

C22H37BF4N3OPPd+ — CID 11490149

IUPAC—
SMILESCC[C@H](C)[C@@H](CO[P@@]1N(c2ccccc2)C[C@@H]2CCCN21)N(C)C.F[B-](F)(F)F.[CH2][CH][CH2].[Pd+2]
InChIInChI=1S/C19H32N3OP.C3H5.BF4.Pd/c1-5-16(2)19(20(3)4)15-23-24-21-13-9-12-18(21)14-22(24)17-10-7-6-8-11-17;1-3-2;2-1(3,4)5;/h6-8,10-11,16,18-19H,5,9,12-15H2,1-4H3;3H,1-2H2;;/q;;-1;+2/t16-,18-,19+,24+;;;/m0.../s1
InChIKeyGDNBZXRHIRYDCL-WTCIIWNJSA-N
MW583.76 g/mol
LogP6.35
Rot. Bonds7

About CID 11490149

CID 11490149 (PubChem CID 11490149) has the molecular formula C22H37BF4N3OPPd+ and a molecular weight of 583.76 g/mol.

Molecular Properties

Compound NameCID 11490149
PubChem CID11490149
Molecular FormulaC22H37BF4N3OPPd+
Molecular Weight583.76 g/mol
Exact Mass583.17
IUPAC Name—
SMILESCC[C@H](C)[C@@H](CO[P@@]1N(c2ccccc2)C[C@@H]2CCCN21)N(C)C.F[B-](F)(F)F.[CH2][CH][CH2].[Pd+2]
InChIInChI=1S/C19H32N3OP.C3H5.BF4.Pd/c1-5-16(2)19(20(3)4)15-23-24-21-13-9-12-18(21)14-22(24)17-10-7-6-8-11-17;1-3-2;2-1(3,4)5;/h6-8,10-11,16,18-19H,5,9,12-15H2,1-4H3;3H,1-2H2;;/q;;-1;+2/t16-,18-,19+,24+;;;/m0.../s1
InChIKeyGDNBZXRHIRYDCL-WTCIIWNJSA-N
XLogP6.35
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11490149?
The IUPAC name of CID 11490149 (CID 11490149) is not available.
What is the SMILES notation for CID 11490149?
The canonical SMILES for CID 11490149 is CC[C@H](C)[C@@H](CO[P@@]1N(c2ccccc2)C[C@@H]2CCCN21)N(C)C.F[B-](F)(F)F.[CH2][CH][CH2].[Pd+2].
What is the InChIKey of CID 11490149?
The InChIKey is GDNBZXRHIRYDCL-WTCIIWNJSA-N. The full InChI is InChI=1S/C19H32N3OP.C3H5.BF4.Pd/c1-5-16(2)19(20(3)4)15-23-24-21-13-9-12-18(21)14-22(24)17-10-7-6-8-11-17;1-3-2;2-1(3,4)5;/h6-8,10-11,16,18-19H,5,9,12-15H2,1-4H3;3H,1-2H2;;/q;;-1;+2/t16-,18-,19+,24+;;;/m0.../s1.
What are the key properties of CID 11490149?
CID 11490149 has a molecular weight of 583.76 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11490149 is sourced from PubChem (CID 11490149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).