CID 87678093

C36H40AsN4O9S — CID 87678093

IUPAC—
SMILESCCOc1cc(C([As]c2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)O)C2c2cc([N+](=O)[O-])ccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIInChI=1S/C36H40AsN4O9S/c1-6-49-30-18-23(7-11-29(30)50-20(2)3)32(37-24-8-10-26-22(17-24)13-15-39-34(26)38)35(42)40-16-14-27(36(43)44)33(40)28-19-25(41(45)46)9-12-31(28)51(47,48)21(4)5/h7-13,15,17-21,27,32-33H,6,14,16H2,1-5H3,(H2,38,39)(H,43,44)
InChIKeyVNLHNLJSQDALCQ-UHFFFAOYSA-N
MW779.72 g/mol
LogP4.84
Rot. Bonds13

About CID 87678093

CID 87678093 (PubChem CID 87678093) has the molecular formula C36H40AsN4O9S and a molecular weight of 779.72 g/mol.

Molecular Properties

Compound NameCID 87678093
PubChem CID87678093
Molecular FormulaC36H40AsN4O9S
Molecular Weight779.72 g/mol
Exact Mass779.17
IUPAC Name—
SMILESCCOc1cc(C([As]c2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)O)C2c2cc([N+](=O)[O-])ccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIInChI=1S/C36H40AsN4O9S/c1-6-49-30-18-23(7-11-29(30)50-20(2)3)32(37-24-8-10-26-22(17-24)13-15-39-34(26)38)35(42)40-16-14-27(36(43)44)33(40)28-19-25(41(45)46)9-12-31(28)51(47,48)21(4)5/h7-13,15,17-21,27,32-33H,6,14,16H2,1-5H3,(H2,38,39)(H,43,44)
InChIKeyVNLHNLJSQDALCQ-UHFFFAOYSA-N
XLogP4.84
TPSA192.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.72
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 87678093?
The IUPAC name of CID 87678093 (CID 87678093) is not available.
What is the SMILES notation for CID 87678093?
The canonical SMILES for CID 87678093 is CCOc1cc(C([As]c2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)O)C2c2cc([N+](=O)[O-])ccc2S(=O)(=O)C(C)C)ccc1OC(C)C.
What is the InChIKey of CID 87678093?
The InChIKey is VNLHNLJSQDALCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40AsN4O9S/c1-6-49-30-18-23(7-11-29(30)50-20(2)3)32(37-24-8-10-26-22(17-24)13-15-39-34(26)38)35(42)40-16-14-27(36(43)44)33(40)28-19-25(41(45)46)9-12-31(28)51(47,48)21(4)5/h7-13,15,17-21,27,32-33H,6,14,16H2,1-5H3,(H2,38,39)(H,43,44).
What are the key properties of CID 87678093?
CID 87678093 has a molecular weight of 779.72 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87678093 is sourced from PubChem (CID 87678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).