acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)

C111H141N24O33S9-3 — CID 159390558

IUPACacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CNC=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/6C14H9N3O.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.3CH4O3S.2CH4.2O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-3-2-4;2*1-2(3)4;6*1-2;1-5(2,3)4;3*1-2-5(3)4;3*1-5(2,3)4;;;2*1-4(2)3/h6*1-8H,(H,16,18);2H,1H3,(H,3,4);1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H,1H3,(H,3,4);3*1H3,(H,2,3,4);2*1H4;;/p-3
InChIKeyPSLITFUMUYNEIF-UHFFFAOYSA-K
MW2628.09 g/mol
LogP12.76
Rot. Bonds4

About acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)

acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide) (PubChem CID 159390558) has the molecular formula C111H141N24O33S9-3 and a molecular weight of 2628.09 g/mol. Its IUPAC name is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide).

Molecular Properties

Compound Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)
PubChem CID159390558
Molecular FormulaC111H141N24O33S9-3
Molecular Weight2628.09 g/mol
Exact Mass2625.76
IUPAC Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)
SMILESC.C.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CNC=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/6C14H9N3O.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.3CH4O3S.2CH4.2O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-3-2-4;2*1-2(3)4;6*1-2;1-5(2,3)4;3*1-2-5(3)4;3*1-5(2,3)4;;;2*1-4(2)3/h6*1-8H,(H,16,18);2H,1H3,(H,3,4);1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H,1H3,(H,3,4);3*1H3,(H,2,3,4);2*1H4;;/p-3
InChIKeyPSLITFUMUYNEIF-UHFFFAOYSA-K
XLogP12.76
TPSA892.62 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds4
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002628.09
LogP ≤ 512.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)?
The IUPAC name of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide) (CID 159390558) is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide).
What is the SMILES notation for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)?
The canonical SMILES for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide) is C.C.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CNC=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)?
The InChIKey is PSLITFUMUYNEIF-UHFFFAOYSA-K. The full InChI is InChI=1S/6C14H9N3O.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.3CH4O3S.2CH4.2O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-3-2-4;2*1-2(3)4;6*1-2;1-5(2,3)4;3*1-2-5(3)4;3*1-5(2,3)4;;;2*1-4(2)3/h6*1-8H,(H,16,18);2H,1H3,(H,3,4);1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H,1H3,(H,3,4);3*1H3,(H,2,3,4);2*1H4;;/p-3.
What are the key properties of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)?
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide) has a molecular weight of 2628.09 g/mol, XLogP of 12.76, 4 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide) is sourced from PubChem (CID 159390558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).