N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide

C36H57N7O2 — CID 154972256

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide (PubChem CID 154972256) has the molecular formula C36H57N7O2 and a molecular weight of 619.90 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide
• PubChem CID: 154972256
• Molecular Formula: C36H57N7O2
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.46
• IUPAC Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(=O)NCC1CCCCCCCCCCC(N)C1
• InChI: InChI=1S/C36H57N7O2/c1-2-3-20-31-42-34-35(29-18-12-13-19-30(29)41-36(34)38)43(31)24-15-14-23-39-32(44)21-22-33(45)40-26-27-16-10-8-6-4-5-7-9-11-17-28(37)25-27/h12-13,18-19,27-28H,2-11,14-17,20-26,37H2,1H3,(H2,38,41)(H,39,44)(H,40,45)
• InChIKey: RXQFBNBUZKUADP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 140.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide?

The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide (CID 154972256) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide.

What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide?

The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(=O)NCC1CCCCCCCCCCC(N)C1.

What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide?

The InChIKey is RXQFBNBUZKUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N7O2/c1-2-3-20-31-42-34-35(29-18-12-13-19-30(29)41-36(34)38)43(31)24-15-14-23-39-32(44)21-22-33(45)40-26-27-16-10-8-6-4-5-7-9-11-17-28(37)25-27/h12-13,18-19,27-28H,2-11,14-17,20-26,37H2,1H3,(H2,38,41)(H,39,44)(H,40,45).

What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide?

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide has a molecular weight of 619.90 g/mol, XLogP of 6.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[(3-aminocyclotridecyl)methyl]butanediamide is sourced from PubChem (CID 154972256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).