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

C79H120N20O33S11 — CID 158311082

IUPACacetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC(=O)O.CC(N)=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.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOOO.CSOOO.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/4C14H9N3O.C2H5NO.C2H4O2.4C2H6.7CH5NO2S.4CH4O3S/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-2(3)4;4*1-2;6*1-5(2,3)4;1-5-4-3-2;2*1-5(2,3)4;2*1-5-4-3-2/h4*1-8H,(H,16,18);1H3,(H2,3,4);1H3,(H,3,4);4*1-2H3;6*1H3,(H2,2,3,4);2H2,1H3;2*1H3,(H,2,3,4);2*2H,1H3
InChIKeyVVBCENZBHCZFCM-UHFFFAOYSA-N
MW2230.67 g/mol
LogP6.90
Rot. Bonds6

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

acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane) (PubChem CID 158311082) has the molecular formula C79H120N20O33S11 and a molecular weight of 2230.67 g/mol. Its IUPAC name is acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane).

Molecular Properties

Compound Nameacetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)
PubChem CID158311082
Molecular FormulaC79H120N20O33S11
Molecular Weight2230.67 g/mol
Exact Mass2228.53
IUPAC Nameacetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC(=O)O.CC(N)=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.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOOO.CSOOO.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/4C14H9N3O.C2H5NO.C2H4O2.4C2H6.7CH5NO2S.4CH4O3S/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-2(3)4;4*1-2;6*1-5(2,3)4;1-5-4-3-2;2*1-5(2,3)4;2*1-5-4-3-2/h4*1-8H,(H,16,18);1H3,(H2,3,4);1H3,(H,3,4);4*1-2H3;6*1H3,(H2,2,3,4);2H2,1H3;2*1H3,(H,2,3,4);2*2H,1H3
InChIKeyVVBCENZBHCZFCM-UHFFFAOYSA-N
XLogP6.90
TPSA872.59 Ų
H-Bond Donors17
H-Bond Acceptors42
Rotatable Bonds6
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.67
LogP ≤ 56.90
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1042

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;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)?
The IUPAC name of acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane) (CID 158311082) is acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane).
What is the SMILES notation for acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)?
The canonical SMILES for acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane) is CC.CC.CC.CC.CC(=O)O.CC(N)=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.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOOO.CSOOO.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.
What is the InChIKey of acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)?
The InChIKey is VVBCENZBHCZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H9N3O.C2H5NO.C2H4O2.4C2H6.7CH5NO2S.4CH4O3S/c4*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-2(3)4;4*1-2;6*1-5(2,3)4;1-5-4-3-2;2*1-5(2,3)4;2*1-5-4-3-2/h4*1-8H,(H,16,18);1H3,(H2,3,4);1H3,(H,3,4);4*1-2H3;6*1H3,(H2,2,3,4);2H2,1H3;2*1H3,(H,2,3,4);2*2H,1H3.
What are the key properties of acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)?
acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane) has a molecular weight of 2230.67 g/mol, XLogP of 6.90, 6 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane) is sourced from PubChem (CID 158311082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).