N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine

C46H50N8 — CID 56954615

IUPACN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine
SMILESCCCCc1nc2c(NCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C46H50N8/c1-3-5-27-39-51-41-43(53(39)31-33-19-9-7-10-20-33)35-23-13-15-25-37(35)49-45(41)47-29-17-18-30-48-46-42-44(36-24-14-16-26-38(36)50-46)54(40(52-42)28-6-4-2)32-34-21-11-8-12-22-34/h7-16,19-26H,3-6,17-18,27-32H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyBMAKYKLQCXIZOG-UHFFFAOYSA-N
MW714.96 g/mol
LogP10.57
Rot. Bonds17

About N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine

N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine (PubChem CID 56954615) has the molecular formula C46H50N8 and a molecular weight of 714.96 g/mol. Its IUPAC name is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine
PubChem CID56954615
Molecular FormulaC46H50N8
Molecular Weight714.96 g/mol
Exact Mass714.42
IUPAC NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine
SMILESCCCCc1nc2c(NCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C46H50N8/c1-3-5-27-39-51-41-43(53(39)31-33-19-9-7-10-20-33)35-23-13-15-25-37(35)49-45(41)47-29-17-18-30-48-46-42-44(36-24-14-16-26-38(36)50-46)54(40(52-42)28-6-4-2)32-34-21-11-8-12-22-34/h7-16,19-26H,3-6,17-18,27-32H2,1-2H3,(H,47,49)(H,48,50)
InChIKeyBMAKYKLQCXIZOG-UHFFFAOYSA-N
XLogP10.57
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine (CID 56954615) is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine is CCCCc1nc2c(NCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine?
The InChIKey is BMAKYKLQCXIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8/c1-3-5-27-39-51-41-43(53(39)31-33-19-9-7-10-20-33)35-23-13-15-25-37(35)49-45(41)47-29-17-18-30-48-46-42-44(36-24-14-16-26-38(36)50-46)54(40(52-42)28-6-4-2)32-34-21-11-8-12-22-34/h7-16,19-26H,3-6,17-18,27-32H2,1-2H3,(H,47,49)(H,48,50).
What are the key properties of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine?
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine has a molecular weight of 714.96 g/mol, XLogP of 10.57, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 56954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).