acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane

C120H157N25O39S8-4 — CID 158341914

IUPACacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].COC=O.COC=O.COC=O.COC=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.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.7C2H4O2.6C2H6.6CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;4*1-4-2-3;3*1-2(3)4;6*1-2;2*1-5(2,3)4;4*1-2-5(3)4;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);4*2H,1H3;3*1H3,(H,3,4);6*1-2H3;2*1H3,(H2,2,3,4);4*2H,1H3,(H,3,4);2*1H3,(H,2,3,4)/p-4
InChIKeyMPLKHRYZYBXOTD-UHFFFAOYSA-J
MW2830.25 g/mol
LogP11.87
Rot. Bonds8

About acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane

acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane (PubChem CID 158341914) has the molecular formula C120H157N25O39S8-4 and a molecular weight of 2830.25 g/mol. Its IUPAC name is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane.

Molecular Properties

Compound Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane
PubChem CID158341914
Molecular FormulaC120H157N25O39S8-4
Molecular Weight2830.25 g/mol
Exact Mass2827.89
IUPAC Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].COC=O.COC=O.COC=O.COC=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.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.7C2H4O2.6C2H6.6CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;4*1-4-2-3;3*1-2(3)4;6*1-2;2*1-5(2,3)4;4*1-2-5(3)4;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);4*2H,1H3;3*1H3,(H,3,4);6*1-2H3;2*1H3,(H2,2,3,4);4*2H,1H3,(H,3,4);2*1H3,(H,2,3,4)/p-4
InChIKeyMPLKHRYZYBXOTD-UHFFFAOYSA-J
XLogP11.87
TPSA998.85 Ų
H-Bond Donors18
H-Bond Acceptors46
Rotatable Bonds8
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002830.25
LogP ≤ 511.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;acetyl chloride;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);chlorylsulfanylmethane;O-methylsulfanyloxyhydroxylamine
CID 157750852
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine)
CID 158122892
acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;pentakis(O-methylsulfanyloxyhydroxylamine);trioxidanylsulfanylmethane
CID 158228349
acetamide;acetic acid;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;O-methylsulfanyloxyhydroxylamine;bis(trioxidanylsulfanylmethane)
CID 158311082
acetamide;acetic acid;acetyl chloride;azane;tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);methane;bis(sulfur trioxide);thionyl dichloride;hydrate
CID 158584765
acetamide;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;bis(O-methylsulfanyloxyhydroxylamine);tris(trioxidanylsulfanylmethane)
CID 158806871
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)
CID 159358685
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;N-methylformamide;(sulfinatoamino)methane;bis(sulfur trioxide)
CID 159390558
acetic acid;pentakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methane;methanesulfonamide;methanesulfonic acid;bis(N-methylformamide);methyl formate;(sulfinatoamino)methane;bis(sulfur trioxide)
CID 159438286
acetic acid;tris(5H-benzimidazolo[2,1-a]isoquinolin-6-one);tetrakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane
CID 159458160
acetamide;acetic acid;heptakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine)
CID 159476403
N-[1-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]acetamide;N-[1-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide;N-methyl-4-[6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;methyl 4-[6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazine-1-carboxylate;N-[1-[5-methyl-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 159657888

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;methyl formate;(sulfinatoamino)methane?
The IUPAC name of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane (CID 158341914) is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane.
What is the SMILES notation for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane?
The canonical SMILES for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane is CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(N)=O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].COC=O.COC=O.COC=O.COC=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CS(N)(=O)=O.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;methyl formate;(sulfinatoamino)methane?
The InChIKey is MPLKHRYZYBXOTD-UHFFFAOYSA-J. The full InChI is InChI=1S/6C14H9N3O.C2H5NO.7C2H4O2.6C2H6.6CH5NO2S.2CH4O3S/c6*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;1-2(3)4;4*1-4-2-3;3*1-2(3)4;6*1-2;2*1-5(2,3)4;4*1-2-5(3)4;2*1-5(2,3)4/h6*1-8H,(H,16,18);1H3,(H2,3,4);4*2H,1H3;3*1H3,(H,3,4);6*1-2H3;2*1H3,(H2,2,3,4);4*2H,1H3,(H,3,4);2*1H3,(H,2,3,4)/p-4.
What are the key properties of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane?
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;methyl formate;(sulfinatoamino)methane has a molecular weight of 2830.25 g/mol, XLogP of 11.87, 8 rotatable bonds, 18 hydrogen bond donors, and 46 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;methyl formate;(sulfinatoamino)methane is sourced from PubChem (CID 158341914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).