N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine

C32H54N4O2S2 — CID 2317

IUPACN'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3
InChIKeyIIWOUNLDWKZMQI-UHFFFAOYSA-N
MW590.94 g/mol
LogP6.26
Rot. Bonds27

About N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine

N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine (PubChem CID 2317) has the molecular formula C32H54N4O2S2 and a molecular weight of 590.94 g/mol. Its IUPAC name is N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
PubChem CID2317
Molecular FormulaC32H54N4O2S2
Molecular Weight590.94 g/mol
Exact Mass590.37
IUPAC NameN'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
SMILESCOc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3
InChIKeyIIWOUNLDWKZMQI-UHFFFAOYSA-N
XLogP6.26
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.94
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The IUPAC name of N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine (CID 2317) is N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The canonical SMILES for N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine is COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC.
What is the InChIKey of N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
The InChIKey is IIWOUNLDWKZMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3.
What are the key properties of N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine?
N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine has a molecular weight of 590.94 g/mol, XLogP of 6.26, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine is sourced from PubChem (CID 2317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).