CID 11050066

C29H33NNdO2 — CID 11050066

IUPAC—
SMILESC1CCOC1.C[C@H](NC([C]1[CH][CH][CH][CH]1)c1ccccc1O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Nd]
InChIInChI=1S/C20H20NO.C5H5.C4H8O.Nd/c1-15(16-9-3-2-4-10-16)21-20(17-11-5-6-12-17)18-13-7-8-14-19(18)22;2*1-2-4-5-3-1;/h2-15,20-22H,1H3;1-5H;1-4H2;/t15-,20?;;;/m0.../s1
InChIKeyDMMILVIRERWIPX-WGAINYQJSA-N
MW571.83 g/mol
LogP6.01
Rot. Bonds5

About CID 11050066

CID 11050066 (PubChem CID 11050066) has the molecular formula C29H33NNdO2 and a molecular weight of 571.83 g/mol.

Molecular Properties

Compound NameCID 11050066
PubChem CID11050066
Molecular FormulaC29H33NNdO2
Molecular Weight571.83 g/mol
Exact Mass569.16
IUPAC Name—
SMILESC1CCOC1.C[C@H](NC([C]1[CH][CH][CH][CH]1)c1ccccc1O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Nd]
InChIInChI=1S/C20H20NO.C5H5.C4H8O.Nd/c1-15(16-9-3-2-4-10-16)21-20(17-11-5-6-12-17)18-13-7-8-14-19(18)22;2*1-2-4-5-3-1;/h2-15,20-22H,1H3;1-5H;1-4H2;/t15-,20?;;;/m0.../s1
InChIKeyDMMILVIRERWIPX-WGAINYQJSA-N
XLogP6.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11050066?
The IUPAC name of CID 11050066 (CID 11050066) is not available.
What is the SMILES notation for CID 11050066?
The canonical SMILES for CID 11050066 is C1CCOC1.C[C@H](NC([C]1[CH][CH][CH][CH]1)c1ccccc1O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Nd].
What is the InChIKey of CID 11050066?
The InChIKey is DMMILVIRERWIPX-WGAINYQJSA-N. The full InChI is InChI=1S/C20H20NO.C5H5.C4H8O.Nd/c1-15(16-9-3-2-4-10-16)21-20(17-11-5-6-12-17)18-13-7-8-14-19(18)22;2*1-2-4-5-3-1;/h2-15,20-22H,1H3;1-5H;1-4H2;/t15-,20?;;;/m0.../s1.
What are the key properties of CID 11050066?
CID 11050066 has a molecular weight of 571.83 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11050066 is sourced from PubChem (CID 11050066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).