lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane

C33H53LiN6O4-2 — CID 162361121

About lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane

lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane (PubChem CID 162361121) has the molecular formula C33H53LiN6O4-2 and a molecular weight of 604.77 g/mol. Its IUPAC name is lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane.

Molecular Properties

• Compound Name: lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane
• PubChem CID: 162361121
• Molecular Formula: C33H53LiN6O4-2
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.43
• IUPAC Name: lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane
• SMILES: [CH2-]C.[CH2-]CCCCC(=O)OC(C)(C)Cn1c(CNCC)nc2c(N)nc3ccccc3c21.[CH2-]CCNC(=O)OC(C)(C)C.[Li+]
• InChI: InChI=1S/C23H32N5O2.C8H16NO2.C2H5.Li/c1-5-7-8-13-19(29)30-23(3,4)15-28-18(14-25-6-2)27-20-21(28)16-11-9-10-12-17(16)26-22(20)24;1-5-6-9-7(10)11-8(2,3)4;1-2;/h9-12,25H,1,5-8,13-15H2,2-4H3,(H2,24,26);1,5-6H2,2-4H3,(H,9,10);1H2,2H3;/q3*-1;+1
• InChIKey: BLLSJOSSOMAFOZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane?

The IUPAC name of lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane (CID 162361121) is lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane.

What is the SMILES notation for lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane?

The canonical SMILES for lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane is [CH2-]C.[CH2-]CCCCC(=O)OC(C)(C)Cn1c(CNCC)nc2c(N)nc3ccccc3c21.[CH2-]CCNC(=O)OC(C)(C)C.[Li+].

What is the InChIKey of lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane?

The InChIKey is BLLSJOSSOMAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N5O2.C8H16NO2.C2H5.Li/c1-5-7-8-13-19(29)30-23(3,4)15-28-18(14-25-6-2)27-20-21(28)16-11-9-10-12-17(16)26-22(20)24;1-5-6-9-7(10)11-8(2,3)4;1-2;/h9-12,25H,1,5-8,13-15H2,2-4H3,(H2,24,26);1,5-6H2,2-4H3,(H,9,10);1H2,2H3;/q3*-1;+1.

What are the key properties of lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane?

lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane has a molecular weight of 604.77 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] hexanoate;tert-butyl N-propylcarbamate;ethane is sourced from PubChem (CID 162361121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).