CID 57383920

C32H34BaN4O9S2+2 — CID 57383920

IUPAC—
SMILESO=C(COc1cccc2ccc[nH+]c12)OCCOCCOCCOCCOC(=O)COc1cccc2ccc[nH+]c12.[Ba+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C30H32N2O9.2CNS.Ba/c33-27(21-40-25-9-1-5-23-7-3-11-31-29(23)25)38-19-17-36-15-13-35-14-16-37-18-20-39-28(34)22-41-26-10-2-6-24-8-4-12-32-30(24)26;2*2-1-3;/h1-12H,13-22H2;;;/q;2*-1;+2/p+2
InChIKeyLLURJOMMMOCZJE-UHFFFAOYSA-P
MW820.11 g/mol
LogP3.15
Rot. Bonds18

About CID 57383920

CID 57383920 (PubChem CID 57383920) has the molecular formula C32H34BaN4O9S2+2 and a molecular weight of 820.11 g/mol.

Molecular Properties

Compound NameCID 57383920
PubChem CID57383920
Molecular FormulaC32H34BaN4O9S2+2
Molecular Weight820.11 g/mol
Exact Mass820.08
IUPAC Name—
SMILESO=C(COc1cccc2ccc[nH+]c12)OCCOCCOCCOCCOC(=O)COc1cccc2ccc[nH+]c12.[Ba+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C30H32N2O9.2CNS.Ba/c33-27(21-40-25-9-1-5-23-7-3-11-31-29(23)25)38-19-17-36-15-13-35-14-16-37-18-20-39-28(34)22-41-26-10-2-6-24-8-4-12-32-30(24)26;2*2-1-3;/h1-12H,13-22H2;;;/q;2*-1;+2/p+2
InChIKeyLLURJOMMMOCZJE-UHFFFAOYSA-P
XLogP3.15
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.11
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57383920?
The IUPAC name of CID 57383920 (CID 57383920) is not available.
What is the SMILES notation for CID 57383920?
The canonical SMILES for CID 57383920 is O=C(COc1cccc2ccc[nH+]c12)OCCOCCOCCOCCOC(=O)COc1cccc2ccc[nH+]c12.[Ba+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of CID 57383920?
The InChIKey is LLURJOMMMOCZJE-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H32N2O9.2CNS.Ba/c33-27(21-40-25-9-1-5-23-7-3-11-31-29(23)25)38-19-17-36-15-13-35-14-16-37-18-20-39-28(34)22-41-26-10-2-6-24-8-4-12-32-30(24)26;2*2-1-3;/h1-12H,13-22H2;;;/q;2*-1;+2/p+2.
What are the key properties of CID 57383920?
CID 57383920 has a molecular weight of 820.11 g/mol, XLogP of 3.15, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57383920 is sourced from PubChem (CID 57383920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).