bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

C85H112N21O8+ — CID 159154427

About bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine (PubChem CID 159154427) has the molecular formula C85H112N21O8+ and a molecular weight of 1555.97 g/mol. Its IUPAC name is bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
• PubChem CID: 159154427
• Molecular Formula: C85H112N21O8+
• Molecular Weight: 1555.97 g/mol
• Exact Mass: 1554.90
• IUPAC Name: bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CCc2nc[nH]c2C1.CC(C)(C)OC(=O)N1CCc2ncn(-c3ccccc3)c2C1.CC(C)(C)OC(=O)N1CCc2ncn(-c3ccccc3)c2C1.NCCc1cnc[nH]1.c1ccc(-n2cnc3c2CNCC3)cc1.c1nc2c([nH]1)CNCC2
• InChI: InChI=1S/3C17H21N3O2.C12H13N3.C11H17N3O2.C6H9N3.C5H9N3/c1-17(2,3)22-16(21)19-10-9-15-14(11-19)18-12-20(15)13-7-5-4-6-8-13;2*1-17(2,3)22-16(21)19-10-9-14-15(11-19)20(12-18-14)13-7-5-4-6-8-13;1-2-4-10(5-3-1)15-9-14-11-6-7-13-8-12(11)15;1-11(2,3)16-10(15)14-5-4-8-9(6-14)13-7-12-8;1-2-7-3-6-5(1)8-4-9-6;6-2-1-5-3-7-4-8-5/h3*4-8,12H,9-11H2,1-3H3;1-5,9,13H,6-8H2;7H,4-6H2,1-3H3,(H,12,13);4,7H,1-3H2,(H,8,9);3-4H,1-2,6H2,(H,7,8)/p+1
• InChIKey: FWYDITDQYXSMIN-UHFFFAOYSA-O
• XLogP: 12.10
• TPSA: 327.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.97
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?

The IUPAC name of bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine (CID 159154427) is bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine.

What is the SMILES notation for bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?

The canonical SMILES for bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine is CC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CCc2nc[nH]c2C1.CC(C)(C)OC(=O)N1CCc2ncn(-c3ccccc3)c2C1.CC(C)(C)OC(=O)N1CCc2ncn(-c3ccccc3)c2C1.NCCc1cnc[nH]1.c1ccc(-n2cnc3c2CNCC3)cc1.c1nc2c([nH]1)CNCC2.

What is the InChIKey of bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?

The InChIKey is FWYDITDQYXSMIN-UHFFFAOYSA-O. The full InChI is InChI=1S/3C17H21N3O2.C12H13N3.C11H17N3O2.C6H9N3.C5H9N3/c1-17(2,3)22-16(21)19-10-9-15-14(11-19)18-12-20(15)13-7-5-4-6-8-13;2*1-17(2,3)22-16(21)19-10-9-14-15(11-19)20(12-18-14)13-7-5-4-6-8-13;1-2-4-10(5-3-1)15-9-14-11-6-7-13-8-12(11)15;1-11(2,3)16-10(15)14-5-4-8-9(6-14)13-7-12-8;1-2-7-3-6-5(1)8-4-9-6;6-2-1-5-3-7-4-8-5/h3*4-8,12H,9-11H2,1-3H3;1-5,9,13H,6-8H2;7H,4-6H2,1-3H3,(H,12,13);4,7H,1-3H2,(H,8,9);3-4H,1-2,6H2,(H,7,8)/p+1.

What are the key properties of bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine?

bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine has a molecular weight of 1555.97 g/mol, XLogP of 12.10, 6 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate);tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate;tert-butyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2-(1H-imidazol-5-yl)ethanamine;3-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 159154427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).