N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine

C32H33Cl6N5 — CID 59750954

IUPACN'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESClc1cc(Cl)c(Cl)c(CNCCN(CCNCc2cc(Cl)cc(Cl)c2Cl)Cc2ccc(CNCc3ccccn3)cc2)c1
InChIInChI=1S/C32H33Cl6N5/c33-26-13-24(31(37)29(35)15-26)18-39-9-11-43(12-10-40-19-25-14-27(34)16-30(36)32(25)38)21-23-6-4-22(5-7-23)17-41-20-28-3-1-2-8-42-28/h1-8,13-16,39-41H,9-12,17-21H2
InChIKeyWOQIZLBGFAQLTL-UHFFFAOYSA-N
MW700.37 g/mol
LogP8.67
Rot. Bonds16

About N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine

N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 59750954) has the molecular formula C32H33Cl6N5 and a molecular weight of 700.37 g/mol. Its IUPAC name is N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID59750954
Molecular FormulaC32H33Cl6N5
Molecular Weight700.37 g/mol
Exact Mass697.09
IUPAC NameN'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESClc1cc(Cl)c(Cl)c(CNCCN(CCNCc2cc(Cl)cc(Cl)c2Cl)Cc2ccc(CNCc3ccccn3)cc2)c1
InChIInChI=1S/C32H33Cl6N5/c33-26-13-24(31(37)29(35)15-26)18-39-9-11-43(12-10-40-19-25-14-27(34)16-30(36)32(25)38)21-23-6-4-22(5-7-23)17-41-20-28-3-1-2-8-42-28/h1-8,13-16,39-41H,9-12,17-21H2
InChIKeyWOQIZLBGFAQLTL-UHFFFAOYSA-N
XLogP8.67
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.37
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 59750989
N'-[(4-chlorophenyl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102163295
2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol
CID 69176425
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
tetrakis(cobalt(3+));octakis(2,4-dichloro-6-[(pyridin-2-ylmethylamino)methyl]phenolate);tetraperchlorate
CID 139152393
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
N'-ethyl-N'-[[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 71125850
(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
CID 59750951
N'-[[4-[[(6-methyl-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-4-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11577553
N'-[[4-[[2-(6-methoxy-1H-indol-3-yl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 59751010
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
N',N'-bis[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 102390835

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine (CID 59750954) is N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine is Clc1cc(Cl)c(Cl)c(CNCCN(CCNCc2cc(Cl)cc(Cl)c2Cl)Cc2ccc(CNCc3ccccn3)cc2)c1.
What is the InChIKey of N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is WOQIZLBGFAQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl6N5/c33-26-13-24(31(37)29(35)15-26)18-39-9-11-43(12-10-40-19-25-14-27(34)16-30(36)32(25)38)21-23-6-4-22(5-7-23)17-41-20-28-3-1-2-8-42-28/h1-8,13-16,39-41H,9-12,17-21H2.
What are the key properties of N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine?
N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 700.37 g/mol, XLogP of 8.67, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 59750954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).