CID 87759642

C22H22AsClN3O4 — CID 87759642

IUPAC—
SMILESO=C(O)C1(C2=Nc3ccc(Cl)cc3CN2[As]Cc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C22H22AsClN3O4/c24-16-2-3-17-15(10-16)12-27(20(26-17)22(21(28)29)5-7-25-8-6-22)23-11-14-1-4-18-19(9-14)31-13-30-18/h1-4,9-10,25H,5-8,11-13H2,(H,28,29)
InChIKeyATXBTCHXZQZERR-UHFFFAOYSA-N
MW502.81 g/mol
LogP3.19
Rot. Bonds5

About CID 87759642

CID 87759642 (PubChem CID 87759642) has the molecular formula C22H22AsClN3O4 and a molecular weight of 502.81 g/mol.

Molecular Properties

Compound NameCID 87759642
PubChem CID87759642
Molecular FormulaC22H22AsClN3O4
Molecular Weight502.81 g/mol
Exact Mass502.05
IUPAC Name—
SMILESO=C(O)C1(C2=Nc3ccc(Cl)cc3CN2[As]Cc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C22H22AsClN3O4/c24-16-2-3-17-15(10-16)12-27(20(26-17)22(21(28)29)5-7-25-8-6-22)23-11-14-1-4-18-19(9-14)31-13-30-18/h1-4,9-10,25H,5-8,11-13H2,(H,28,29)
InChIKeyATXBTCHXZQZERR-UHFFFAOYSA-N
XLogP3.19
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 87759642?
The IUPAC name of CID 87759642 (CID 87759642) is not available.
What is the SMILES notation for CID 87759642?
The canonical SMILES for CID 87759642 is O=C(O)C1(C2=Nc3ccc(Cl)cc3CN2[As]Cc2ccc3c(c2)OCO3)CCNCC1.
What is the InChIKey of CID 87759642?
The InChIKey is ATXBTCHXZQZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22AsClN3O4/c24-16-2-3-17-15(10-16)12-27(20(26-17)22(21(28)29)5-7-25-8-6-22)23-11-14-1-4-18-19(9-14)31-13-30-18/h1-4,9-10,25H,5-8,11-13H2,(H,28,29).
What are the key properties of CID 87759642?
CID 87759642 has a molecular weight of 502.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87759642 is sourced from PubChem (CID 87759642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).