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)

C100H148N25O39S12- — CID 159438286

IUPACacetic 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)
SMILESC.C.CC.CC.CC.CC.CC.CC(=O)O.CNC=O.CNC=O.CNS(=O)[O-].COC=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.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/5C14H9N3O.2C2H5NO.2C2H4O2.5C2H6.8CH5NO2S.2CH4O3S.2CH4.2O3S/c5*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-3-2-4;1-4-2-3;1-2(3)4;5*1-2;7*1-5(2,3)4;1-2-5(3)4;2*1-5(2,3)4;;;2*1-4(2)3/h5*1-8H,(H,16,18);2*2H,1H3,(H,3,4);2H,1H3;1H3,(H,3,4);5*1-2H3;7*1H3,(H2,2,3,4);2H,1H3,(H,3,4);2*1H3,(H,2,3,4);2*1H4;;/p-1
InChIKeyWBHVCXLHEJRQLL-UHFFFAOYSA-M
MW2709.22 g/mol
LogP4.99
Rot. Bonds4

About 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)

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) (PubChem CID 159438286) has the molecular formula C100H148N25O39S12- and a molecular weight of 2709.22 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nameacetic 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)
PubChem CID159438286
Molecular FormulaC100H148N25O39S12-
Molecular Weight2709.22 g/mol
Exact Mass2706.70
IUPAC Nameacetic 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)
SMILESC.C.CC.CC.CC.CC.CC.CC(=O)O.CNC=O.CNC=O.CNS(=O)[O-].COC=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.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12.O=c1[nH]c2ccccc2c2nc3ccccc3n12
InChIInChI=1S/5C14H9N3O.2C2H5NO.2C2H4O2.5C2H6.8CH5NO2S.2CH4O3S.2CH4.2O3S/c5*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-3-2-4;1-4-2-3;1-2(3)4;5*1-2;7*1-5(2,3)4;1-2-5(3)4;2*1-5(2,3)4;;;2*1-4(2)3/h5*1-8H,(H,16,18);2*2H,1H3,(H,3,4);2H,1H3;1H3,(H,3,4);5*1-2H3;7*1H3,(H2,2,3,4);2H,1H3,(H,3,4);2*1H3,(H,2,3,4);2*1H4;;/p-1
InChIKeyWBHVCXLHEJRQLL-UHFFFAOYSA-M
XLogP4.99
TPSA1057.04 Ų
H-Bond Donors18
H-Bond Acceptors46
Rotatable Bonds4
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002709.22
LogP ≤ 54.99
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C.C.CC.CC.CC.CC.CC.CC(=O)O.CNC=O.CNC=O.CNS(=O)[O-].COC=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.CS(N)(=O)=O.O=S(=O)=O.O=S(=O)=O.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 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)?
The InChIKey is WBHVCXLHEJRQLL-UHFFFAOYSA-M. The full InChI is InChI=1S/5C14H9N3O.2C2H5NO.2C2H4O2.5C2H6.8CH5NO2S.2CH4O3S.2CH4.2O3S/c5*18-14-16-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)17(13)14;2*1-3-2-4;1-4-2-3;1-2(3)4;5*1-2;7*1-5(2,3)4;1-2-5(3)4;2*1-5(2,3)4;;;2*1-4(2)3/h5*1-8H,(H,16,18);2*2H,1H3,(H,3,4);2H,1H3;1H3,(H,3,4);5*1-2H3;7*1H3,(H2,2,3,4);2H,1H3,(H,3,4);2*1H3,(H,2,3,4);2*1H4;;/p-1.
What are the key properties of 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)?
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) has a molecular weight of 2709.22 g/mol, XLogP of 4.99, 4 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159438286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).