N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride

C36H48Cl6N10 — CID 155544258

IUPACN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.c1ccc(-c2[nH]ncc2CNCCN(CCNCc2cn[nH]c2-c2ccccc2)CCNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C36H42N10.6ClH/c1-4-10-28(11-5-1)34-31(25-40-43-34)22-37-16-19-46(20-17-38-23-32-26-41-44-35(32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-45-36(33)30-14-8-3-9-15-30;;;;;;/h1-15,25-27,37-39H,16-24H2,(H,40,43)(H,41,44)(H,42,45);6*1H
InChIKeyIHZKGGYXWLUEEO-UHFFFAOYSA-N
MW833.57 g/mol
LogP7.36
Rot. Bonds18

About N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride

N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride (PubChem CID 155544258) has the molecular formula C36H48Cl6N10 and a molecular weight of 833.57 g/mol. Its IUPAC name is N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride.

Molecular Properties

Compound NameN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride
PubChem CID155544258
Molecular FormulaC36H48Cl6N10
Molecular Weight833.57 g/mol
Exact Mass830.22
IUPAC NameN-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.c1ccc(-c2[nH]ncc2CNCCN(CCNCc2cn[nH]c2-c2ccccc2)CCNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C36H42N10.6ClH/c1-4-10-28(11-5-1)34-31(25-40-43-34)22-37-16-19-46(20-17-38-23-32-26-41-44-35(32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-45-36(33)30-14-8-3-9-15-30;;;;;;/h1-15,25-27,37-39H,16-24H2,(H,40,43)(H,41,44)(H,42,45);6*1H
InChIKeyIHZKGGYXWLUEEO-UHFFFAOYSA-N
XLogP7.36
TPSA125.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.57
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride?
The IUPAC name of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride (CID 155544258) is N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride.
What is the SMILES notation for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride?
The canonical SMILES for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.c1ccc(-c2[nH]ncc2CNCCN(CCNCc2cn[nH]c2-c2ccccc2)CCNCc2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride?
The InChIKey is IHZKGGYXWLUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10.6ClH/c1-4-10-28(11-5-1)34-31(25-40-43-34)22-37-16-19-46(20-17-38-23-32-26-41-44-35(32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-45-36(33)30-14-8-3-9-15-30;;;;;;/h1-15,25-27,37-39H,16-24H2,(H,40,43)(H,41,44)(H,42,45);6*1H.
What are the key properties of N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride?
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride has a molecular weight of 833.57 g/mol, XLogP of 7.36, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N',N'-bis[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]ethane-1,2-diamine;hexahydrochloride is sourced from PubChem (CID 155544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).