benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C117H216N13O2S2+ — CID 159594966

About benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium

benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 159594966) has the molecular formula C117H216N13O2S2+ and a molecular weight of 1901.24 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

• Compound Name: benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
• PubChem CID: 159594966
• Molecular Formula: C117H216N13O2S2+
• Molecular Weight: 1901.24 g/mol
• Exact Mass: 1899.66
• IUPAC Name: benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
• SMILES: C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cn[nH]c1.c1cncnc1.c1cscn1
• InChI: InChI=1S/C8H7N.C8H8O2.C7H6N2.C7H5NS.C6H5N3.C6H6.C5H5N.C4H4N2.10C4H10.C3H4N2.C3H3NS.9C2H6.2CH4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-5-7-8-6(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;10*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;9*1-2;;/h1-6,9H;1-4H,5-6H2;1-5H,(H,8,9);2*1-5H;1-6H;1-5H;1-4H;10*4H,1-3H3;1-3H,(H,4,5);1-3H;9*1-2H3;2*1H4/p+1
• InChIKey: FYOHUMWHTRTBER-UHFFFAOYSA-O
• XLogP: 39.56
• TPSA: 188.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.24
LogP ≤ 5	39.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The IUPAC name of benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 159594966) is benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

What is the SMILES notation for benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The canonical SMILES for benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[n+]2cn[nH]c2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCO2.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cn[nH]c1.c1cncnc1.c1cscn1.

What is the InChIKey of benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

The InChIKey is FYOHUMWHTRTBER-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N.C8H8O2.C7H6N2.C7H5NS.C6H5N3.C6H6.C5H5N.C4H4N2.10C4H10.C3H4N2.C3H3NS.9C2H6.2CH4/c1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-9-5-7-8-6(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;10*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;9*1-2;;/h1-6,9H;1-4H,5-6H2;1-5H,(H,8,9);2*1-5H;1-6H;1-5H;1-4H;10*4H,1-3H3;1-3H,(H,4,5);1-3H;9*1-2H3;2*1H4/p+1.

What are the key properties of benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium?

benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 1901.24 g/mol, XLogP of 39.56, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1H-benzimidazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;ethane;1H-indole;methane;decakis(2-methylpropane);1H-pyrazole;pyridine;pyrimidine;1,3-thiazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 159594966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).