1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine

C79H115N9O3S — CID 159105005

About 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine

1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine (PubChem CID 159105005) has the molecular formula C79H115N9O3S and a molecular weight of 1270.92 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine
• PubChem CID: 159105005
• Molecular Formula: C79H115N9O3S
• Molecular Weight: 1270.92 g/mol
• Exact Mass: 1269.88
• IUPAC Name: 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine
• SMILES: C.C.C.C.C.C.C.C1CCCNCC1.C1CCNC1.C1CN2CCC1CC2.c1cc[nH]c1.c1ccc(Cc2ccccc2)cc1.c1ccc(NCNc2ccccc2)cc1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2scnc2c1.c1ccoc1
• InChI: InChI=1S/C13H14N2.C13H12.C7H6N2.C7H5NS.C7H13N.C7H6O2.C6H13N.C4H9N.C4H5N.C4H4O.7CH4/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-4-7-6(3-1)8-5-9-7;1-4-8-5-2-7(1)3-6-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;3*1-2-4-5-3-1;;;;;;;/h1-10,14-15H,11H2;1-10H,11H2;1-5H,(H,8,9);1-5H;7H,1-6H2;1-4H,5H2;7H,1-6H2;5H,1-4H2;1-5H;1-4H;7*1H4
• InChIKey: KDTOYPDUFNQGIE-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 140.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1270.92
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine?

The IUPAC name of 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine (CID 159105005) is 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine.

What is the SMILES notation for 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine?

The canonical SMILES for 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine is C.C.C.C.C.C.C.C1CCCNCC1.C1CCNC1.C1CN2CCC1CC2.c1cc[nH]c1.c1ccc(Cc2ccccc2)cc1.c1ccc(NCNc2ccccc2)cc1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2scnc2c1.c1ccoc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine?

The InChIKey is KDTOYPDUFNQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C13H12.C7H6N2.C7H5NS.C7H13N.C7H6O2.C6H13N.C4H9N.C4H5N.C4H4O.7CH4/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-4-7-6(3-1)8-5-9-7;1-4-8-5-2-7(1)3-6-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;3*1-2-4-5-3-1;;;;;;;/h1-10,14-15H,11H2;1-10H,11H2;1-5H,(H,8,9);1-5H;7H,1-6H2;1-4H,5H2;7H,1-6H2;5H,1-4H2;1-5H;1-4H;7*1H4.

What are the key properties of 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine?

1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine has a molecular weight of 1270.92 g/mol, XLogP of 21.09, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octane;azepane;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;benzylbenzene;N,N'-diphenylmethanediamine;furan;methane;1H-pyrrole;pyrrolidine is sourced from PubChem (CID 159105005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).