CID 87898542

C23H26AsN4O4 — CID 87898542

IUPAC—
SMILESCC(C)(C)OC(=O)n1ncc2cc([As]C3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21
InChIInChI=1S/C23H26AsN4O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-25-27)24-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18H,4-5,12,15H2,1-3H3
InChIKeyJUNMGMVMYGSXJT-UHFFFAOYSA-N
MW497.41 g/mol
LogP4.15
Rot. Bonds4

About CID 87898542

CID 87898542 (PubChem CID 87898542) has the molecular formula C23H26AsN4O4 and a molecular weight of 497.41 g/mol.

Molecular Properties

Compound NameCID 87898542
PubChem CID87898542
Molecular FormulaC23H26AsN4O4
Molecular Weight497.41 g/mol
Exact Mass497.12
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1ncc2cc([As]C3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21
InChIInChI=1S/C23H26AsN4O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-25-27)24-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18H,4-5,12,15H2,1-3H3
InChIKeyJUNMGMVMYGSXJT-UHFFFAOYSA-N
XLogP4.15
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87898542?
The IUPAC name of CID 87898542 (CID 87898542) is not available.
What is the SMILES notation for CID 87898542?
The canonical SMILES for CID 87898542 is CC(C)(C)OC(=O)n1ncc2cc([As]C3CCCN(c4ccc([N+](=O)[O-])cc4)C3)ccc21.
What is the InChIKey of CID 87898542?
The InChIKey is JUNMGMVMYGSXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26AsN4O4/c1-23(2,3)32-22(29)27-21-11-6-17(13-16(21)14-25-27)24-18-5-4-12-26(15-18)19-7-9-20(10-8-19)28(30)31/h6-11,13-14,18H,4-5,12,15H2,1-3H3.
What are the key properties of CID 87898542?
CID 87898542 has a molecular weight of 497.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87898542 is sourced from PubChem (CID 87898542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).