acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate

C65H62Cl3N15O17S3 — CID 158584765

IUPACacetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate
SMILESC.CC(=O)Cl.CC(=O)O.CC(N)=O.CC(N)=O.N.O.O=S(=O)=O.O=S(=O)=O.O=S(Cl)Cl.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/4C14H9N3O.C2H3ClO.2C2H5NO.C2H4O2.CH4.Cl2OS.H3N.2O3S.H2O/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;4*1-2(3)4;;1-4(2)3;;2*1-4(2)3;/h4*1-8H,(H,16,18);1H3;2*1H3,(H2,3,4);1H3,(H,3,4);1H4;;1H3;;;1H2
InChIKeyBXQPQROBKIJEBK-UHFFFAOYSA-N
MW1527.86 g/mol
LogP8.17
Rot. Bonds

About acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate

acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate (PubChem CID 158584765) has the molecular formula C65H62Cl3N15O17S3 and a molecular weight of 1527.86 g/mol. Its IUPAC name is acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate.

Molecular Properties

Compound Nameacetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate
PubChem CID158584765
Molecular FormulaC65H62Cl3N15O17S3
Molecular Weight1527.86 g/mol
Exact Mass1525.27
IUPAC Nameacetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate
SMILESC.CC(=O)Cl.CC(=O)O.CC(N)=O.CC(N)=O.N.O.O=S(=O)=O.O=S(=O)=O.O=S(Cl)Cl.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/4C14H9N3O.C2H3ClO.2C2H5NO.C2H4O2.CH4.Cl2OS.H3N.2O3S.H2O/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;4*1-2(3)4;;1-4(2)3;;2*1-4(2)3;/h4*1-8H,(H,16,18);1H3;2*1H3,(H2,3,4);1H3,(H,3,4);1H4;;1H3;;;1H2
InChIKeyBXQPQROBKIJEBK-UHFFFAOYSA-N
XLogP8.17
TPSA527.18 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001527.86
LogP ≤ 58.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate?
The IUPAC name of acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate (CID 158584765) is acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate.
What is the SMILES notation for acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate?
The canonical SMILES for acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate is C.CC(=O)Cl.CC(=O)O.CC(N)=O.CC(N)=O.N.O.O=S(=O)=O.O=S(=O)=O.O=S(Cl)Cl.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate?
The InChIKey is BXQPQROBKIJEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H9N3O.C2H3ClO.2C2H5NO.C2H4O2.CH4.Cl2OS.H3N.2O3S.H2O/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;4*1-2(3)4;;1-4(2)3;;2*1-4(2)3;/h4*1-8H,(H,16,18);1H3;2*1H3,(H2,3,4);1H3,(H,3,4);1H4;;1H3;;;1H2.
What are the key properties of acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate?
acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate has a molecular weight of 1527.86 g/mol, XLogP of 8.17, 0 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate is sourced from PubChem (CID 158584765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).