N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine

C50H58N8 — CID 56954616

IUPACN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine
SMILESCCCCc1nc2c(NCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C50H58N8/c1-3-5-31-43-55-45-47(57(43)35-37-23-13-11-14-24-37)39-27-17-19-29-41(39)53-49(45)51-33-21-9-7-8-10-22-34-52-50-46-48(40-28-18-20-30-42(40)54-50)58(44(56-46)32-6-4-2)36-38-25-15-12-16-26-38/h11-20,23-30H,3-10,21-22,31-36H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyOPYPPOOMEDHDRP-UHFFFAOYSA-N
MW771.07 g/mol
LogP12.13
Rot. Bonds21

About N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine

N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine (PubChem CID 56954616) has the molecular formula C50H58N8 and a molecular weight of 771.07 g/mol. Its IUPAC name is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine
PubChem CID56954616
Molecular FormulaC50H58N8
Molecular Weight771.07 g/mol
Exact Mass770.48
IUPAC NameN,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine
SMILESCCCCc1nc2c(NCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C50H58N8/c1-3-5-31-43-55-45-47(57(43)35-37-23-13-11-14-24-37)39-27-17-19-29-41(39)53-49(45)51-33-21-9-7-8-10-22-34-52-50-46-48(40-28-18-20-30-42(40)54-50)58(44(56-46)32-6-4-2)36-38-25-15-12-16-26-38/h11-20,23-30H,3-10,21-22,31-36H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyOPYPPOOMEDHDRP-UHFFFAOYSA-N
XLogP12.13
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.07
LogP ≤ 512.13
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)octane-1,8-diamine?
The IUPAC name of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine (CID 56954616) is N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine is CCCCc1nc2c(NCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine?
The InChIKey is OPYPPOOMEDHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N8/c1-3-5-31-43-55-45-47(57(43)35-37-23-13-11-14-24-37)39-27-17-19-29-41(39)53-49(45)51-33-21-9-7-8-10-22-34-52-50-46-48(40-28-18-20-30-42(40)54-50)58(44(56-46)32-6-4-2)36-38-25-15-12-16-26-38/h11-20,23-30H,3-10,21-22,31-36H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine?
N,N'-bis(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)octane-1,8-diamine has a molecular weight of 771.07 g/mol, XLogP of 12.13, 21 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)octane-1,8-diamine is sourced from PubChem (CID 56954616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).