N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride

C38H39ClN4 — CID 44531954

IUPACN,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
SMILESCl.c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C38H38N4.ClH/c1(3-15-25-39-37-27-35(29-17-7-5-8-18-29)41-33-23-13-11-21-31(33)37)2-4-16-26-40-38-28-36(30-19-9-6-10-20-30)42-34-24-14-12-22-32(34)38;/h5-14,17-24,27-28H,1-4,15-16,25-26H2,(H,39,41)(H,40,42);1H
InChIKeyXICUGIAXUAWRHQ-UHFFFAOYSA-N
MW587.21 g/mol
LogP10.40
Rot. Bonds13

About N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride

N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride (PubChem CID 44531954) has the molecular formula C38H39ClN4 and a molecular weight of 587.21 g/mol. Its IUPAC name is N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
PubChem CID44531954
Molecular FormulaC38H39ClN4
Molecular Weight587.21 g/mol
Exact Mass586.29
IUPAC NameN,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
SMILESCl.c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C38H38N4.ClH/c1(3-15-25-39-37-27-35(29-17-7-5-8-18-29)41-33-23-13-11-21-31(33)37)2-4-16-26-40-38-28-36(30-19-9-6-10-20-30)42-34-24-14-12-22-32(34)38;/h5-14,17-24,27-28H,1-4,15-16,25-26H2,(H,39,41)(H,40,42);1H
InChIKeyXICUGIAXUAWRHQ-UHFFFAOYSA-N
XLogP10.40
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.21
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylquinolin-4-yl)amino]ethanol;hydrochloride
CID 18432992
3-methyl-1-N-(2-phenylquinolin-4-yl)butane-1,3-diamine;dihydrochloride
CID 90459061
2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine;dihydrochloride
CID 45050904
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
CID 158378182
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
7-N-[2-(4-methoxyphenyl)quinolin-4-yl]-1-N,4-N-dimethylheptane-1,4,7-triamine;trihydrochloride
CID 175783539
2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 73050865
2-phenyl-N-(2-pyrrolidin-2-ylethyl)quinolin-4-amine
CID 130365852
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate
CID 70328105
N-methyl-N'-[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]propane-1,3-diamine
CID 156642138

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride?
The IUPAC name of N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride (CID 44531954) is N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride?
The canonical SMILES for N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride is Cl.c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride?
The InChIKey is XICUGIAXUAWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4.ClH/c1(3-15-25-39-37-27-35(29-17-7-5-8-18-29)41-33-23-13-11-21-31(33)37)2-4-16-26-40-38-28-36(30-19-9-6-10-20-30)42-34-24-14-12-22-32(34)38;/h5-14,17-24,27-28H,1-4,15-16,25-26H2,(H,39,41)(H,40,42);1H.
What are the key properties of N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride?
N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride has a molecular weight of 587.21 g/mol, XLogP of 10.40, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride is sourced from PubChem (CID 44531954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).