1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile

C88H128N18O16 — CID 165067518

About 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile

1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile (PubChem CID 165067518) has the molecular formula C88H128N18O16 and a molecular weight of 1694.10 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile
• PubChem CID: 165067518
• Molecular Formula: C88H128N18O16
• Molecular Weight: 1694.10 g/mol
• Exact Mass: 1692.98
• IUPAC Name: 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-].CCCCc1nc2c(N)nc3ccccc3c2n1CCCC/N=C(\NCCOCCC(=O)OC(C)(C)C)Nc1cccc(C#N)c1.CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN.N#Cc1cccc(N=C=O)c1
• InChI: InChI=1S/C35H46N8O3.C27H53N3O12.C18H25N5.C8H4N2O/c1-5-6-16-29-42-31-32(27-14-7-8-15-28(27)41-33(31)37)43(29)20-10-9-18-38-34(40-26-13-11-12-25(23-26)24-36)39-19-22-45-21-17-30(44)46-35(2,3)4;1-27(2,3)42-26(31)4-6-32-8-10-34-12-14-36-16-18-38-20-22-40-24-25-41-23-21-39-19-17-37-15-13-35-11-9-33-7-5-29-30-28;1-2-3-10-15-22-16-17(23(15)12-7-6-11-19)13-8-4-5-9-14(13)21-18(16)20;9-5-7-2-1-3-8(4-7)10-6-11/h7-8,11-15,23H,5-6,9-10,16-22H2,1-4H3,(H2,37,41)(H2,38,39,40);4-25H2,1-3H3;4-5,8-9H,2-3,6-7,10-12,19H2,1H3,(H2,20,21);1-4H
• InChIKey: SFDKMFFYMCBANM-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 455.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.10
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile?

The IUPAC name of 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile (CID 165067518) is 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile.

What is the SMILES notation for 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile?

The canonical SMILES for 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile is CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-].CCCCc1nc2c(N)nc3ccccc3c2n1CCCC/N=C(\NCCOCCC(=O)OC(C)(C)C)Nc1cccc(C#N)c1.CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN.N#Cc1cccc(N=C=O)c1.

What is the InChIKey of 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile?

The InChIKey is SFDKMFFYMCBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O3.C27H53N3O12.C18H25N5.C8H4N2O/c1-5-6-16-29-42-31-32(27-14-7-8-15-28(27)41-33(31)37)43(29)20-10-9-18-38-34(40-26-13-11-12-25(23-26)24-36)39-19-22-45-21-17-30(44)46-35(2,3)4;1-27(2,3)42-26(31)4-6-32-8-10-34-12-14-36-16-18-38-20-22-40-24-25-41-23-21-39-19-17-37-15-13-35-11-9-33-7-5-29-30-28;1-2-3-10-15-22-16-17(23(15)12-7-6-11-19)13-8-4-5-9-14(13)21-18(16)20;9-5-7-2-1-3-8(4-7)10-6-11/h7-8,11-15,23H,5-6,9-10,16-22H2,1-4H3,(H2,37,41)(H2,38,39,40);4-25H2,1-3H3;4-5,8-9H,2-3,6-7,10-12,19H2,1H3,(H2,20,21);1-4H.

What are the key properties of 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile?

1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile has a molecular weight of 1694.10 g/mol, XLogP of 12.94, 56 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinolin-4-amine;tert-butyl 3-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-isocyanatobenzonitrile is sourced from PubChem (CID 165067518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).