acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)

C117H146N22O33S5 — CID 158122892

IUPACacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.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.C2H5NO.7C2H4O2.6C2H6.3CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;8*1-2(3)4;6*1-2;1-5(2,3)4;2*1-5-4-3-2;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);2*2H2,1H3;2*1H3,(H,2,3,4)
InChIKeyRXZYYXANDSRCHD-UHFFFAOYSA-N
MW2548.91 g/mol
LogP18.34
Rot. Bonds4

About acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)

acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine) (PubChem CID 158122892) has the molecular formula C117H146N22O33S5 and a molecular weight of 2548.91 g/mol. Its IUPAC name is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine).

Molecular Properties

Compound Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)
PubChem CID158122892
Molecular FormulaC117H146N22O33S5
Molecular Weight2548.91 g/mol
Exact Mass2546.90
IUPAC Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.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.C2H5NO.7C2H4O2.6C2H6.3CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;8*1-2(3)4;6*1-2;1-5(2,3)4;2*1-5-4-3-2;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);2*2H2,1H3;2*1H3,(H,2,3,4)
InChIKeyRXZYYXANDSRCHD-UHFFFAOYSA-N
XLogP18.34
TPSA863.01 Ų
H-Bond Donors19
H-Bond Acceptors40
Rotatable Bonds4
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002548.91
LogP ≤ 518.34
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)?
The IUPAC name of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine) (CID 158122892) is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine).
What is the SMILES notation for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)?
The canonical SMILES for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine) is CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.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;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)?
The InChIKey is RXZYYXANDSRCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H9N3O.C2H5NO.7C2H4O2.6C2H6.3CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;8*1-2(3)4;6*1-2;1-5(2,3)4;2*1-5-4-3-2;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);2*2H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)?
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine) has a molecular weight of 2548.91 g/mol, XLogP of 18.34, 4 rotatable bonds, 19 hydrogen bond donors, and 40 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;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine) is sourced from PubChem (CID 158122892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).