CID 88919842

C26H34AsClN5O4 — CID 88919842

IUPAC—
SMILESCOC[C@@H](C)NC1CCC([As]c2cc(-c3c[nH]c(=O)c(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H34AsClN5O4/c1-17(14-35-2)32-19-5-3-18(4-6-19)27-23-11-20(21(28)12-30-23)22-13-31-24(34)25(33-22)37-16-26(15-29)7-9-36-10-8-26/h11-13,17-19,32H,3-10,14,16H2,1-2H3,(H,31,34)/t17-,18?,19?/m1/s1
InChIKeyFFAVQRNVBVFYLS-LMDPOFIKSA-N
MW590.96 g/mol
LogP2.87
Rot. Bonds10

About CID 88919842

CID 88919842 (PubChem CID 88919842) has the molecular formula C26H34AsClN5O4 and a molecular weight of 590.96 g/mol.

Molecular Properties

Compound NameCID 88919842
PubChem CID88919842
Molecular FormulaC26H34AsClN5O4
Molecular Weight590.96 g/mol
Exact Mass590.15
IUPAC Name—
SMILESCOC[C@@H](C)NC1CCC([As]c2cc(-c3c[nH]c(=O)c(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H34AsClN5O4/c1-17(14-35-2)32-19-5-3-18(4-6-19)27-23-11-20(21(28)12-30-23)22-13-31-24(34)25(33-22)37-16-26(15-29)7-9-36-10-8-26/h11-13,17-19,32H,3-10,14,16H2,1-2H3,(H,31,34)/t17-,18?,19?/m1/s1
InChIKeyFFAVQRNVBVFYLS-LMDPOFIKSA-N
XLogP2.87
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.96
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88919842?
The IUPAC name of CID 88919842 (CID 88919842) is not available.
What is the SMILES notation for CID 88919842?
The canonical SMILES for CID 88919842 is COC[C@@H](C)NC1CCC([As]c2cc(-c3c[nH]c(=O)c(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of CID 88919842?
The InChIKey is FFAVQRNVBVFYLS-LMDPOFIKSA-N. The full InChI is InChI=1S/C26H34AsClN5O4/c1-17(14-35-2)32-19-5-3-18(4-6-19)27-23-11-20(21(28)12-30-23)22-13-31-24(34)25(33-22)37-16-26(15-29)7-9-36-10-8-26/h11-13,17-19,32H,3-10,14,16H2,1-2H3,(H,31,34)/t17-,18?,19?/m1/s1.
What are the key properties of CID 88919842?
CID 88919842 has a molecular weight of 590.96 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919842 is sourced from PubChem (CID 88919842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).