benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole

C55H85N10O2S+ — CID 157210642

IUPACbenzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
SMILESC1=[n+]2ccccc2=NC1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1
InChIInChI=1S/C9H7N.C7H7N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-7H;1-3,5-6H,4H2;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3/q;+1;;;;;;;;;;;;;;
InChIKeyOOBBEQSBEPCKKY-UHFFFAOYSA-N
MW950.42 g/mol
LogP15.19
Rot. Bonds

About benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole

benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole (PubChem CID 157210642) has the molecular formula C55H85N10O2S+ and a molecular weight of 950.42 g/mol. Its IUPAC name is benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole.

Molecular Properties

Compound Namebenzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
PubChem CID157210642
Molecular FormulaC55H85N10O2S+
Molecular Weight950.42 g/mol
Exact Mass949.66
IUPAC Namebenzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
SMILESC1=[n+]2ccccc2=NC1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1
InChIInChI=1S/C9H7N.C7H7N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-7H;1-3,5-6H,4H2;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3/q;+1;;;;;;;;;;;;;;
InChIKeyOOBBEQSBEPCKKY-UHFFFAOYSA-N
XLogP15.19
TPSA147.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.42
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-Pyrimidin-2-yl-4-quinolin-2-yl-5-(1,3-thiazol-2-yl)imidazol-1-yl]-1,3-oxazole
CID 141180705
5-N-(1H-imidazol-2-yl)-4-N-(1,3-oxazol-2-yl)-2-N-pyrimidin-2-yl-3-N-(1,3-thiazol-2-yl)quinoline-2,3,4,5-tetramine
CID 148548203
4-N-(1,3-oxazol-2-yl)-2-N-pyrimidin-2-yl-3-N-(1,3-thiazol-2-yl)quinoline-2,3,4-triamine
CID 149252158
1-Methyl-3-tritiobenzene;1-methyl-4-tritiobenzene;2-methyl-5-tritio-1,3-oxazole;5-methyl-2-tritio-1,3-oxazole;5-methyl-2-tritiopyridine;5-methyl-2-tritiopyrimidine;2-methyl-5-tritio-1,3-thiazole;5-methyl-2-tritio-1,3-thiazole
CID 158077140
ethane;isoquinoline;methane;nonakis(2-methylpropane);1-methyl-2-propan-2-ylbenzimidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;1,3-thiazole
CID 158202272
Benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole
CID 158313339
CID 159394331
CID 159394331
Benzene;ethane;imidazo[1,2-a]pyridine;methane;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 159606194
Benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 160553255
4-Tert-butyl-1-methylpyridin-1-ium;1,4-dimethylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium;3-methyl-1,3-oxazol-3-ium;1-methylpyridin-1-ium;3-methyl-1,3-thiazol-3-ium
CID 161231464
Benzene;ethane;imidazo[1,2-a]pyridine;methane;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 161475656
1,3-Oxazole;pyridin-2-amine;quinolin-2-amine;1,3-thiazole
CID 174511025

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The IUPAC name of benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole (CID 157210642) is benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole.
What is the SMILES notation for benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The canonical SMILES for benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole is C1=[n+]2ccccc2=NC1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1.
What is the InChIKey of benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
The InChIKey is OOBBEQSBEPCKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C7H7N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-7H;1-3,5-6H,4H2;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3/q;+1;;;;;;;;;;;;;;.
What are the key properties of benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole?
benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole has a molecular weight of 950.42 g/mol, XLogP of 15.19, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole is sourced from PubChem (CID 157210642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).