CID 170842949

C14H16As2N2Na2O8S2 — CID 170842949

IUPAC—
SMILESO=S(=O)(O)CNc1cc(/[As]=[As]/c2ccc(O)c(NCS(=O)(=O)O)c2)ccc1O.[Na].[Na]
InChIInChI=1S/C14H16As2N2O8S2.2Na/c19-13-3-1-9(5-11(13)17-7-27(21,22)23)15-16-10-2-4-14(20)12(6-10)18-8-28(24,25)26;;/h1-6,17-20H,7-8H2,(H,21,22,23)(H,24,25,26);;
InChIKeyFFCINZCBGYENKE-UHFFFAOYSA-N
MW600.25 g/mol
LogP-1.88
Rot. Bonds8

About CID 170842949

CID 170842949 (PubChem CID 170842949) has the molecular formula C14H16As2N2Na2O8S2 and a molecular weight of 600.25 g/mol.

Molecular Properties

Compound NameCID 170842949
PubChem CID170842949
Molecular FormulaC14H16As2N2Na2O8S2
Molecular Weight600.25 g/mol
Exact Mass599.86
IUPAC Name—
SMILESO=S(=O)(O)CNc1cc(/[As]=[As]/c2ccc(O)c(NCS(=O)(=O)O)c2)ccc1O.[Na].[Na]
InChIInChI=1S/C14H16As2N2O8S2.2Na/c19-13-3-1-9(5-11(13)17-7-27(21,22)23)15-16-10-2-4-14(20)12(6-10)18-8-28(24,25)26;;/h1-6,17-20H,7-8H2,(H,21,22,23)(H,24,25,26);;
InChIKeyFFCINZCBGYENKE-UHFFFAOYSA-N
XLogP-1.88
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170842949?
The IUPAC name of CID 170842949 (CID 170842949) is not available.
What is the SMILES notation for CID 170842949?
The canonical SMILES for CID 170842949 is O=S(=O)(O)CNc1cc(/[As]=[As]/c2ccc(O)c(NCS(=O)(=O)O)c2)ccc1O.[Na].[Na].
What is the InChIKey of CID 170842949?
The InChIKey is FFCINZCBGYENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16As2N2O8S2.2Na/c19-13-3-1-9(5-11(13)17-7-27(21,22)23)15-16-10-2-4-14(20)12(6-10)18-8-28(24,25)26;;/h1-6,17-20H,7-8H2,(H,21,22,23)(H,24,25,26);;.
What are the key properties of CID 170842949?
CID 170842949 has a molecular weight of 600.25 g/mol, XLogP of -1.88, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842949 is sourced from PubChem (CID 170842949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).