N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine

C54H66N8 — CID 56954728

IUPACN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine
SMILESCCCCc1nc2c(NCCCCCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C54H66N8/c1-3-5-35-47-59-49-51(61(47)39-41-27-17-15-18-28-41)43-31-21-23-33-45(43)57-53(49)55-37-25-13-11-9-7-8-10-12-14-26-38-56-54-50-52(44-32-22-24-34-46(44)58-54)62(48(60-50)36-6-4-2)40-42-29-19-16-20-30-42/h15-24,27-34H,3-14,25-26,35-40H2,1-2H3,(H,55,57)(H,56,58)
InChIKeyUJXVGJFCQHROLC-UHFFFAOYSA-N
MW827.18 g/mol
LogP13.69
Rot. Bonds25

About N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine

N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine (PubChem CID 56954728) has the molecular formula C54H66N8 and a molecular weight of 827.18 g/mol. Its IUPAC name is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine
PubChem CID56954728
Molecular FormulaC54H66N8
Molecular Weight827.18 g/mol
Exact Mass826.54
IUPAC NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine
SMILESCCCCc1nc2c(NCCCCCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C54H66N8/c1-3-5-35-47-59-49-51(61(47)39-41-27-17-15-18-28-41)43-31-21-23-33-45(43)57-53(49)55-37-25-13-11-9-7-8-10-12-14-26-38-56-54-50-52(44-32-22-24-34-46(44)58-54)62(48(60-50)36-6-4-2)40-42-29-19-16-20-30-42/h15-24,27-34H,3-14,25-26,35-40H2,1-2H3,(H,55,57)(H,56,58)
InChIKeyUJXVGJFCQHROLC-UHFFFAOYSA-N
XLogP13.69
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.18
LogP ≤ 513.69
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)dodecane-1,12-diamine?
The IUPAC name of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine (CID 56954728) is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine is CCCCc1nc2c(NCCCCCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine?
The InChIKey is UJXVGJFCQHROLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N8/c1-3-5-35-47-59-49-51(61(47)39-41-27-17-15-18-28-41)43-31-21-23-33-45(43)57-53(49)55-37-25-13-11-9-7-8-10-12-14-26-38-56-54-50-52(44-32-22-24-34-46(44)58-54)62(48(60-50)36-6-4-2)40-42-29-19-16-20-30-42/h15-24,27-34H,3-14,25-26,35-40H2,1-2H3,(H,55,57)(H,56,58).
What are the key properties of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine?
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)dodecane-1,12-diamine has a molecular weight of 827.18 g/mol, XLogP of 13.69, 25 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)dodecane-1,12-diamine is sourced from PubChem (CID 56954728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).