CID 87834401

C15H20AsN4O4S+ — CID 87834401

IUPAC—
SMILESCCS(=O)(=O)O[N+]1(CC(C)C)C=Nc2c([As])nc3cccnc3c21.O
InChIInChI=1S/C15H18AsN4O3S.H2O/c1-4-24(21,22)23-20(8-10(2)3)9-18-13-14(20)12-11(19-15(13)16)6-5-7-17-12;/h5-7,9-10H,4,8H2,1-3H3;1H2/q+1;
InChIKeyRRSIBFBPNRFWCO-UHFFFAOYSA-N
MW427.34 g/mol
LogP0.52
Rot. Bonds5

About CID 87834401

CID 87834401 (PubChem CID 87834401) has the molecular formula C15H20AsN4O4S+ and a molecular weight of 427.34 g/mol.

Molecular Properties

Compound NameCID 87834401
PubChem CID87834401
Molecular FormulaC15H20AsN4O4S+
Molecular Weight427.34 g/mol
Exact Mass427.04
IUPAC Name—
SMILESCCS(=O)(=O)O[N+]1(CC(C)C)C=Nc2c([As])nc3cccnc3c21.O
InChIInChI=1S/C15H18AsN4O3S.H2O/c1-4-24(21,22)23-20(8-10(2)3)9-18-13-14(20)12-11(19-15(13)16)6-5-7-17-12;/h5-7,9-10H,4,8H2,1-3H3;1H2/q+1;
InChIKeyRRSIBFBPNRFWCO-UHFFFAOYSA-N
XLogP0.52
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87834401?
The IUPAC name of CID 87834401 (CID 87834401) is not available.
What is the SMILES notation for CID 87834401?
The canonical SMILES for CID 87834401 is CCS(=O)(=O)O[N+]1(CC(C)C)C=Nc2c([As])nc3cccnc3c21.O.
What is the InChIKey of CID 87834401?
The InChIKey is RRSIBFBPNRFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18AsN4O3S.H2O/c1-4-24(21,22)23-20(8-10(2)3)9-18-13-14(20)12-11(19-15(13)16)6-5-7-17-12;/h5-7,9-10H,4,8H2,1-3H3;1H2/q+1;.
What are the key properties of CID 87834401?
CID 87834401 has a molecular weight of 427.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87834401 is sourced from PubChem (CID 87834401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).