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

C111H144N24O33S9 — CID 162076593

IUPACacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.CSOON.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.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.5CH4O3S/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;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4;2*1-5-4-3-2/h6*1-8H,(H,16,18);2*1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4);2*2H,1H3
InChIKeyADTKOKCLTYTSKS-UHFFFAOYSA-N
MW2631.11 g/mol
LogP18.25
Rot. Bonds10

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

acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane) (PubChem CID 162076593) has the molecular formula C111H144N24O33S9 and a molecular weight of 2631.11 g/mol. Its IUPAC name is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane).

Molecular Properties

Compound Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
PubChem CID162076593
Molecular FormulaC111H144N24O33S9
Molecular Weight2631.11 g/mol
Exact Mass2628.78
IUPAC Nameacetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.CSOON.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.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.5CH4O3S/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;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4;2*1-5-4-3-2/h6*1-8H,(H,16,18);2*1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4);2*2H,1H3
InChIKeyADTKOKCLTYTSKS-UHFFFAOYSA-N
XLogP18.25
TPSA858.53 Ų
H-Bond Donors18
H-Bond Acceptors49
Rotatable Bonds10
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002631.11
LogP ≤ 518.25
H-Bond Donors ≤ 518
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
CID 136503539
6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-sulfonic acid
CID 123979523
3-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432306
acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine
CID 161190270
benzene-1,2-diamine;5H-benzimidazolo[1,2-c]quinazolin-6-one;2-(1H-benzimidazol-2-yl)aniline;1H-3,1-benzoxazine-2,4-dione
CID 161134864
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432144
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-methylpropyl)propanamide
CID 55420439
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
3-phenyl-6H-[1,2,4]triazolo[4,3-c]quinazolin-5-one
CID 135518105

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;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)?
The IUPAC name of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane) (CID 162076593) is acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane).
What is the SMILES notation for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)?
The canonical SMILES for acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane) is CC.CC.CC.CC.CC.CC.CC(=O)O.CC(N)=O.CC(N)=O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOON.CSOON.CSOON.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;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)?
The InChIKey is ADTKOKCLTYTSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H9N3O.2C2H5NO.C2H4O2.6C2H6.4CH5NO2S.5CH4O3S/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;1-5(2,3)4;3*1-5-4-3-2;3*1-5(2,3)4;2*1-5-4-3-2/h6*1-8H,(H,16,18);2*1H3,(H2,3,4);1H3,(H,3,4);6*1-2H3;1H3,(H2,2,3,4);3*2H2,1H3;3*1H3,(H,2,3,4);2*2H,1H3.
What are the key properties of acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane)?
acetamide;acetic acid;hexakis(5H-benzimidazolo[1,2-c]quinazolin-6-one);ethane;methanesulfonamide;methanesulfonic acid;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane) has a molecular weight of 2631.11 g/mol, XLogP of 18.25, 10 rotatable bonds, 18 hydrogen bond donors, and 49 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;tris(O-methylsulfanyloxyhydroxylamine);bis(trioxidanylsulfanylmethane) is sourced from PubChem (CID 162076593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).