N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride

C32H53Cl3N4S2 — CID 90679903

IUPACN'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
SMILESCl.Clc1ccccc1CNCCCCCCCNCCSSCCNCCCCCCCNCc1ccccc1Cl
InChIInChI=1S/C32H52Cl2N4S2.ClH/c33-31-17-9-7-15-29(31)27-37-21-13-5-1-3-11-19-35-23-25-39-40-26-24-36-20-12-4-2-6-14-22-38-28-30-16-8-10-18-32(30)34;/h7-10,15-18,35-38H,1-6,11-14,19-28H2;1H
InChIKeySFNCYPABKBQFRE-UHFFFAOYSA-N
MW664.30 g/mol
LogP8.76
Rot. Bonds27

About N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride

N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride (PubChem CID 90679903) has the molecular formula C32H53Cl3N4S2 and a molecular weight of 664.30 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
PubChem CID90679903
Molecular FormulaC32H53Cl3N4S2
Molecular Weight664.30 g/mol
Exact Mass662.28
IUPAC NameN'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
SMILESCl.Clc1ccccc1CNCCCCCCCNCCSSCCNCCCCCCCNCc1ccccc1Cl
InChIInChI=1S/C32H52Cl2N4S2.ClH/c33-31-17-9-7-15-29(31)27-37-21-13-5-1-3-11-19-35-23-25-39-40-26-24-36-20-12-4-2-6-14-22-38-28-30-16-8-10-18-32(30)34;/h7-10,15-18,35-38H,1-6,11-14,19-28H2;1H
InChIKeySFNCYPABKBQFRE-UHFFFAOYSA-N
XLogP8.76
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.30
LogP ≤ 58.76
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,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride
CID 90679886
N,N'-bis[2-(2-chlorophenyl)ethyl]octane-1,8-diamine
CID 24840689
N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
CID 15574751
2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N'-(naphthalen-2-ylmethyl)-N-[2-[2-[6-(naphthalen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
CID 10461677
N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
[(2-chlorophenyl)methylamino]methanethiol
CID 88942802

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride?
The IUPAC name of N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride (CID 90679903) is N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride.
What is the SMILES notation for N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride?
The canonical SMILES for N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride is Cl.Clc1ccccc1CNCCCCCCCNCCSSCCNCCCCCCCNCc1ccccc1Cl.
What is the InChIKey of N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride?
The InChIKey is SFNCYPABKBQFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52Cl2N4S2.ClH/c33-31-17-9-7-15-29(31)27-37-21-13-5-1-3-11-19-35-23-25-39-40-26-24-36-20-12-4-2-6-14-22-38-28-30-16-8-10-18-32(30)34;/h7-10,15-18,35-38H,1-6,11-14,19-28H2;1H.
What are the key properties of N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride?
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride has a molecular weight of 664.30 g/mol, XLogP of 8.76, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride is sourced from PubChem (CID 90679903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).