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

C114H159N27O39S12 — CID 158806871

IUPACacetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC.CC.CC(N)=O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOOO.CSOOO.CSOOO.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.3C2H5NO.6C2H6.6CH5NO2S.6CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;3*1-2(3)4;6*1-2;4*1-5(2,3)4;2*1-5-4-3-2;3*1-5(2,3)4;3*1-5-4-3-2/h6*1-8H,(H,16,18);3*1H3,(H2,3,4);6*1-2H3;4*1H3,(H2,2,3,4);2*2H2,1H3;3*1H3,(H,2,3,4);3*2H,1H3
InChIKeyCZCPTAPSBRVPDC-UHFFFAOYSA-N
MW2916.48 g/mol
LogP14.97
Rot. Bonds10

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

acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane) (PubChem CID 158806871) has the molecular formula C114H159N27O39S12 and a molecular weight of 2916.48 g/mol. Its IUPAC name is acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane).

Molecular Properties

Compound Nameacetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)
PubChem CID158806871
Molecular FormulaC114H159N27O39S12
Molecular Weight2916.48 g/mol
Exact Mass2913.79
IUPAC Nameacetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC.CC.CC(N)=O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOOO.CSOOO.CSOOO.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.3C2H5NO.6C2H6.6CH5NO2S.6CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;3*1-2(3)4;6*1-2;4*1-5(2,3)4;2*1-5-4-3-2;3*1-5(2,3)4;3*1-5-4-3-2/h6*1-8H,(H,16,18);3*1H3,(H2,3,4);6*1-2H3;4*1H3,(H2,2,3,4);2*2H2,1H3;3*1H3,(H,2,3,4);3*2H,1H3
InChIKeyCZCPTAPSBRVPDC-UHFFFAOYSA-N
XLogP14.97
TPSA1039.01 Ų
H-Bond Donors21
H-Bond Acceptors55
Rotatable Bonds10
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002916.48
LogP ≤ 514.97
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1055

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;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)?
The IUPAC name of acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane) (CID 158806871) is acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane).
What is the SMILES notation for acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)?
The canonical SMILES for acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane) is CC.CC.CC.CC.CC.CC.CC(N)=O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOOO.CSOOO.CSOOO.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;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)?
The InChIKey is CZCPTAPSBRVPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H9N3O.3C2H5NO.6C2H6.6CH5NO2S.6CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;3*1-2(3)4;6*1-2;4*1-5(2,3)4;2*1-5-4-3-2;3*1-5(2,3)4;3*1-5-4-3-2/h6*1-8H,(H,16,18);3*1H3,(H2,3,4);6*1-2H3;4*1H3,(H2,2,3,4);2*2H2,1H3;3*1H3,(H,2,3,4);3*2H,1H3.
What are the key properties of acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)?
acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane) has a molecular weight of 2916.48 g/mol, XLogP of 14.97, 10 rotatable bonds, 21 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane) is sourced from PubChem (CID 158806871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).