CID 173341726

C33H35ClN2O5 — CID 173341726

IUPAC—
SMILESCN(C)c1ccc(C(=CC=CC(O)(c2ccccc2)c2ccc(N(C)C)cc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C33H34N2O.ClHO4/c1-34(2)30-21-17-27(18-22-30)32(26-12-7-5-8-13-26)16-11-25-33(36,28-14-9-6-10-15-28)29-19-23-31(24-20-29)35(3)4;2-1(3,4)5/h5-25,36H,1-4H3;(H,2,3,4,5)
InChIKeyXJOCZBIBUKCMKU-UHFFFAOYSA-N
MW575.11 g/mol
LogP2.62
Rot. Bonds8

About CID 173341726

CID 173341726 (PubChem CID 173341726) has the molecular formula C33H35ClN2O5 and a molecular weight of 575.11 g/mol.

Molecular Properties

Compound NameCID 173341726
PubChem CID173341726
Molecular FormulaC33H35ClN2O5
Molecular Weight575.11 g/mol
Exact Mass574.22
IUPAC Name—
SMILESCN(C)c1ccc(C(=CC=CC(O)(c2ccccc2)c2ccc(N(C)C)cc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C33H34N2O.ClHO4/c1-34(2)30-21-17-27(18-22-30)32(26-12-7-5-8-13-26)16-11-25-33(36,28-14-9-6-10-15-28)29-19-23-31(24-20-29)35(3)4;2-1(3,4)5/h5-25,36H,1-4H3;(H,2,3,4,5)
InChIKeyXJOCZBIBUKCMKU-UHFFFAOYSA-N
XLogP2.62
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173341726?
The IUPAC name of CID 173341726 (CID 173341726) is not available.
What is the SMILES notation for CID 173341726?
The canonical SMILES for CID 173341726 is CN(C)c1ccc(C(=CC=CC(O)(c2ccccc2)c2ccc(N(C)C)cc2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173341726?
The InChIKey is XJOCZBIBUKCMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O.ClHO4/c1-34(2)30-21-17-27(18-22-30)32(26-12-7-5-8-13-26)16-11-25-33(36,28-14-9-6-10-15-28)29-19-23-31(24-20-29)35(3)4;2-1(3,4)5/h5-25,36H,1-4H3;(H,2,3,4,5).
What are the key properties of CID 173341726?
CID 173341726 has a molecular weight of 575.11 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173341726 is sourced from PubChem (CID 173341726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).