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

C141H191N31O44S9 — CID 158228349

IUPACacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane
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.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOON.CSOON.CSOON.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.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/7C14H9N3O.3C2H5NO.7C2H4O2.7C2H6.7CH5NO2S.2CH4O3S/c7*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;10*1-2(3)4;7*1-2;2*1-5(2,3)4;5*1-5-4-3-2;1-5(2,3)4;1-5-4-3-2/h7*1-8H,(H,16,18);3*1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;2*1H3,(H2,2,3,4);5*2H2,1H3;1H3,(H,2,3,4);2H,1H3
InChIKeyRSCVJVUOQWEQHJ-UHFFFAOYSA-N
MW3312.85 g/mol
LogP21.03
Rot. Bonds12

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

acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane (PubChem CID 158228349) has the molecular formula C141H191N31O44S9 and a molecular weight of 3312.85 g/mol. Its IUPAC name is acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane.

Molecular Properties

Compound Nameacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane
PubChem CID158228349
Molecular FormulaC141H191N31O44S9
Molecular Weight3312.85 g/mol
Exact Mass3310.11
IUPAC Nameacetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane
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.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOON.CSOON.CSOON.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.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/7C14H9N3O.3C2H5NO.7C2H4O2.7C2H6.7CH5NO2S.2CH4O3S/c7*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;10*1-2(3)4;7*1-2;2*1-5(2,3)4;5*1-5-4-3-2;1-5(2,3)4;1-5-4-3-2/h7*1-8H,(H,16,18);3*1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;2*1H3,(H2,2,3,4);5*2H2,1H3;1H3,(H,2,3,4);2H,1H3
InChIKeyRSCVJVUOQWEQHJ-UHFFFAOYSA-N
XLogP21.03
TPSA1177.27 Ų
H-Bond Donors26
H-Bond Acceptors61
Rotatable Bonds12
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003312.85
LogP ≤ 521.03
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1061

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;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane?
The IUPAC name of acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane (CID 158228349) is acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane.
What is the SMILES notation for acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane?
The canonical SMILES for acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane 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.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.CSOON.CSOON.CSOON.CSOON.CSOON.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.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;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane?
The InChIKey is RSCVJVUOQWEQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C14H9N3O.3C2H5NO.7C2H4O2.7C2H6.7CH5NO2S.2CH4O3S/c7*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;10*1-2(3)4;7*1-2;2*1-5(2,3)4;5*1-5-4-3-2;1-5(2,3)4;1-5-4-3-2/h7*1-8H,(H,16,18);3*1H3,(H2,3,4);7*1H3,(H,3,4);7*1-2H3;2*1H3,(H2,2,3,4);5*2H2,1H3;1H3,(H,2,3,4);2H,1H3.
What are the key properties of acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane?
acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane has a molecular weight of 3312.85 g/mol, XLogP of 21.03, 12 rotatable bonds, 26 hydrogen bond donors, and 61 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;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane is sourced from PubChem (CID 158228349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).