N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride

C30H54Cl4N4 — CID 72715173

IUPACN,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(CNCCCCCNCCCCCCNCCCCCNCc2ccccc2)cc1
InChIInChI=1S/C30H50N4.4ClH/c1(11-21-31-23-13-5-15-25-33-27-29-17-7-3-8-18-29)2-12-22-32-24-14-6-16-26-34-28-30-19-9-4-10-20-30;;;;/h3-4,7-10,17-20,31-34H,1-2,5-6,11-16,21-28H2;4*1H
InChIKeyYIKSXNKECVFWND-UHFFFAOYSA-N
MW612.60 g/mol
LogP7.33
Rot. Bonds23

About N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride

N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride (PubChem CID 72715173) has the molecular formula C30H54Cl4N4 and a molecular weight of 612.60 g/mol. Its IUPAC name is N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
PubChem CID72715173
Molecular FormulaC30H54Cl4N4
Molecular Weight612.60 g/mol
Exact Mass610.31
IUPAC NameN,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(CNCCCCCNCCCCCCNCCCCCNCc2ccccc2)cc1
InChIInChI=1S/C30H50N4.4ClH/c1(11-21-31-23-13-5-15-25-33-27-29-17-7-3-8-18-29)2-12-22-32-24-14-6-16-26-34-28-30-19-9-4-10-20-30;;;;/h3-4,7-10,17-20,31-34H,1-2,5-6,11-16,21-28H2;4*1H
InChIKeyYIKSXNKECVFWND-UHFFFAOYSA-N
XLogP7.33
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
CID 14086599
N'-benzyl-N-(3-silylpropyl)tridecane-1,13-diamine
CID 164972132
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
CID 90351733
CID 90351733
N'-benzyldodecane-1,12-diamine
CID 10589617
N-benzyl-12-chlorododecan-1-amine
CID 175007443
N'-benzylheptane-1,7-diamine
CID 61150072
N-benzyl-5-silylpentan-1-amine
CID 123625500

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride (CID 72715173) is N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.c1ccc(CNCCCCCNCCCCCCNCCCCCNCc2ccccc2)cc1.
What is the InChIKey of N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride?
The InChIKey is YIKSXNKECVFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4.4ClH/c1(11-21-31-23-13-5-15-25-33-27-29-17-7-3-8-18-29)2-12-22-32-24-14-6-16-26-34-28-30-19-9-4-10-20-30;;;;/h3-4,7-10,17-20,31-34H,1-2,5-6,11-16,21-28H2;4*1H.
What are the key properties of N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride?
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride has a molecular weight of 612.60 g/mol, XLogP of 7.33, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride is sourced from PubChem (CID 72715173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).