N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide

C56H68N10O2 — CID 134506273

About N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide (PubChem CID 134506273) has the molecular formula C56H68N10O2 and a molecular weight of 913.23 g/mol. Its IUPAC name is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide.

Molecular Properties

• Compound Name: N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide
• PubChem CID: 134506273
• Molecular Formula: C56H68N10O2
• Molecular Weight: 913.23 g/mol
• Exact Mass: 912.55
• IUPAC Name: N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide
• SMILES: CCCCCCC(CCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1)CC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C56H68N10O2/c1-4-7-10-11-16-38(33-50(68)60-35-40-25-29-42(30-26-40)37-66-48(22-9-6-3)64-52-54(66)44-18-13-15-20-46(44)62-56(52)58)31-32-49(67)59-34-39-23-27-41(28-24-39)36-65-47(21-8-5-2)63-51-53(65)43-17-12-14-19-45(43)61-55(51)57/h12-15,17-20,23-30,38H,4-11,16,21-22,31-37H2,1-3H3,(H2,57,61)(H2,58,62)(H,59,67)(H,60,68)
• InChIKey: NFRCECGPWDJPOA-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 171.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.23
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide (CID 134506273) is N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide.

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

The canonical SMILES for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide is CCCCCCC(CCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1)CC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1.

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

The InChIKey is NFRCECGPWDJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N10O2/c1-4-7-10-11-16-38(33-50(68)60-35-40-25-29-42(30-26-40)37-66-48(22-9-6-3)64-52-54(66)44-18-13-15-20-46(44)62-56(52)58)31-32-49(67)59-34-39-23-27-41(28-24-39)36-65-47(21-8-5-2)63-51-53(65)43-17-12-14-19-45(43)61-55(51)57/h12-15,17-20,23-30,38H,4-11,16,21-22,31-37H2,1-3H3,(H2,57,61)(H2,58,62)(H,59,67)(H,60,68).

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

N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide has a molecular weight of 913.23 g/mol, XLogP of 11.12, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-hexylhexanediamide is sourced from PubChem (CID 134506273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).