N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine

C38H54N4S2 — CID 10461677

IUPACN'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
SMILESc1ccc2cc(CNCCCCCCNCCSSCCNCCCCCCNCc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C38H54N4S2/c1(3-11-23-41-31-33-17-19-35-13-5-7-15-37(35)29-33)9-21-39-25-27-43-44-28-26-40-22-10-2-4-12-24-42-32-34-18-20-36-14-6-8-16-38(36)30-34/h5-8,13-20,29-30,39-42H,1-4,9-12,21-28,31-32H2
InChIKeyRQMDGWTVCLOENV-UHFFFAOYSA-N
MW631.01 g/mol
LogP8.55
Rot. Bonds25

About N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine

N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine (PubChem CID 10461677) has the molecular formula C38H54N4S2 and a molecular weight of 631.01 g/mol. Its IUPAC name is N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
PubChem CID10461677
Molecular FormulaC38H54N4S2
Molecular Weight631.01 g/mol
Exact Mass630.38
IUPAC NameN'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
SMILESc1ccc2cc(CNCCCCCCNCCSSCCNCCCCCCNCc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C38H54N4S2/c1(3-11-23-41-31-33-17-19-35-13-5-7-15-37(35)29-33)9-21-39-25-27-43-44-28-26-40-22-10-2-4-12-24-42-32-34-18-20-36-14-6-8-16-38(36)30-34/h5-8,13-20,29-30,39-42H,1-4,9-12,21-28,31-32H2
InChIKeyRQMDGWTVCLOENV-UHFFFAOYSA-N
XLogP8.55
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(naphthalen-2-ylmethyl)-N-[2-(naphthalen-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 11741534
N'-(naphthalen-2-ylmethyl)pentane-1,5-diamine
CID 59231415
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
2-methylsulfinyl-N-(naphthalen-2-ylmethyl)ethanamine
CID 115632533
N'-(naphthalen-2-ylmethyl)methanediamine
CID 115225812
(naphthalen-2-ylmethylamino)methanethiol
CID 115228012
N-(3-naphthalen-2-ylpropyl)-3-phenylpropan-1-amine
CID 67834954
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
CID 107038074
N-(hydrazinylmethyl)-1-naphthalen-2-ylmethanamine
CID 115260879
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173

Frequently Asked Questions

What is the IUPAC name of N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The IUPAC name of N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine (CID 10461677) is N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine.
What is the SMILES notation for N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The canonical SMILES for N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine is c1ccc2cc(CNCCCCCCNCCSSCCNCCCCCCNCc3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The InChIKey is RQMDGWTVCLOENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4S2/c1(3-11-23-41-31-33-17-19-35-13-5-7-15-37(35)29-33)9-21-39-25-27-43-44-28-26-40-22-10-2-4-12-24-42-32-34-18-20-36-14-6-8-16-38(36)30-34/h5-8,13-20,29-30,39-42H,1-4,9-12,21-28,31-32H2.
What are the key properties of N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine has a molecular weight of 631.01 g/mol, XLogP of 8.55, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine is sourced from PubChem (CID 10461677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).