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

C135H170N26O39S7 — CID 159476403

IUPACacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)
SMILESCC.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(=O)(=O)O.CS(N)(=O)=O.CSOON.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.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/7C14H9N3O.C2H5NO.7C2H4O2.7C2H6.4CH5NO2S.3CH4O3S/c7*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;7*1-2;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4/h7*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4)
InChIKeyJQASSBCKYZMBMP-UHFFFAOYSA-N
MW3005.46 g/mol
LogP21.29
Rot. Bonds6

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

acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine) (PubChem CID 159476403) has the molecular formula C135H170N26O39S7 and a molecular weight of 3005.46 g/mol. Its IUPAC name is acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine).

Molecular Properties

Compound Nameacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)
PubChem CID159476403
Molecular FormulaC135H170N26O39S7
Molecular Weight3005.46 g/mol
Exact Mass3003.02
IUPAC Nameacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)
SMILESCC.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(=O)(=O)O.CS(N)(=O)=O.CSOON.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.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/7C14H9N3O.C2H5NO.7C2H4O2.7C2H6.4CH5NO2S.3CH4O3S/c7*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;7*1-2;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4/h7*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4)
InChIKeyJQASSBCKYZMBMP-UHFFFAOYSA-N
XLogP21.29
TPSA1012.02 Ų
H-Bond Donors22
H-Bond Acceptors49
Rotatable Bonds6
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003005.46
LogP ≤ 521.29
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1049

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;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)?
The IUPAC name of acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine) (CID 159476403) is acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine).
What is the SMILES notation for acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)?
The canonical SMILES for acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine) is CC.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(=O)(=O)O.CS(N)(=O)=O.CSOON.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.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)?
The InChIKey is JQASSBCKYZMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/7C14H9N3O.C2H5NO.7C2H4O2.7C2H6.4CH5NO2S.3CH4O3S/c7*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;7*1-2;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4/h7*1-8H,(H,16,18);1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4).
What are the key properties of acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)?
acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine) has a molecular weight of 3005.46 g/mol, XLogP of 21.29, 6 rotatable bonds, 22 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine) is sourced from PubChem (CID 159476403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).