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

C34H59ClN4O2S2 — CID 90679886

IUPACN'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCOc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OCC.Cl
InChIInChI=1S/C34H58N4O2S2.ClH/c1-3-39-33-19-11-9-17-31(33)29-37-23-15-7-5-13-21-35-25-27-41-42-28-26-36-22-14-6-8-16-24-38-30-32-18-10-12-20-34(32)40-4-2;/h9-12,17-20,35-38H,3-8,13-16,21-30H2,1-2H3;1H
InChIKeyNHOIWSIIGRMGNP-UHFFFAOYSA-N
MW655.46 g/mol
LogP7.47
Rot. Bonds29

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

N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride (PubChem CID 90679886) has the molecular formula C34H59ClN4O2S2 and a molecular weight of 655.46 g/mol. Its IUPAC name is N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride
PubChem CID90679886
Molecular FormulaC34H59ClN4O2S2
Molecular Weight655.46 g/mol
Exact Mass654.38
IUPAC NameN'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride
SMILESCCOc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OCC.Cl
InChIInChI=1S/C34H58N4O2S2.ClH/c1-3-39-33-19-11-9-17-31(33)29-37-23-15-7-5-13-21-35-25-27-41-42-28-26-36-22-14-6-8-16-24-38-30-32-18-10-12-20-34(32)40-4-2;/h9-12,17-20,35-38H,3-8,13-16,21-30H2,1-2H3;1H
InChIKeyNHOIWSIIGRMGNP-UHFFFAOYSA-N
XLogP7.47
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.46
LogP ≤ 57.47
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

N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
N-[(2-ethoxyphenyl)methyl]-7-methyloctan-1-amine
CID 29300527
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
N-[(2-propoxyphenyl)methyl]hexan-1-amine
CID 29221808
1-[2-[(2-ethoxyphenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 2967945
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[[2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797439
N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
CID 4722697

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride (CID 90679886) is N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride is CCOc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OCC.Cl.
What is the InChIKey of N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is NHOIWSIIGRMGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4O2S2.ClH/c1-3-39-33-19-11-9-17-31(33)29-37-23-15-7-5-13-21-35-25-27-41-42-28-26-36-22-14-6-8-16-24-38-30-32-18-10-12-20-34(32)40-4-2;/h9-12,17-20,35-38H,3-8,13-16,21-30H2,1-2H3;1H.
What are the key properties of N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride?
N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 655.46 g/mol, XLogP of 7.47, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 90679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).