N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride

C36H45Cl6N7 — CID 155524139

IUPACN-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.c1ccc2c(CNCCN(CCNCc3ccnc4ccccc34)CCNCc3ccnc4ccccc34)ccnc2c1
InChIInChI=1S/C36H39N7.6ClH/c1-4-10-34-31(7-1)28(13-16-40-34)25-37-19-22-43(23-20-38-26-29-14-17-41-35-11-5-2-8-32(29)35)24-21-39-27-30-15-18-42-36-12-6-3-9-33(30)36;;;;;;/h1-18,37-39H,19-27H2;6*1H
InChIKeyQGYJVHKRKCNRAS-UHFFFAOYSA-N
MW788.52 g/mol
LogP7.83
Rot. Bonds15

About N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride

N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride (PubChem CID 155524139) has the molecular formula C36H45Cl6N7 and a molecular weight of 788.52 g/mol. Its IUPAC name is N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride.

Molecular Properties

Compound NameN-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride
PubChem CID155524139
Molecular FormulaC36H45Cl6N7
Molecular Weight788.52 g/mol
Exact Mass785.19
IUPAC NameN-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.c1ccc2c(CNCCN(CCNCc3ccnc4ccccc34)CCNCc3ccnc4ccccc34)ccnc2c1
InChIInChI=1S/C36H39N7.6ClH/c1-4-10-34-31(7-1)28(13-16-40-34)25-37-19-22-43(23-20-38-26-29-14-17-41-35-11-5-2-8-32(29)35)24-21-39-27-30-15-18-42-36-12-6-3-9-33(30)36;;;;;;/h1-18,37-39H,19-27H2;6*1H
InChIKeyQGYJVHKRKCNRAS-UHFFFAOYSA-N
XLogP7.83
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.52
LogP ≤ 57.83
H-Bond Donors ≤ 53
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-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride?
The IUPAC name of N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride (CID 155524139) is N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride.
What is the SMILES notation for N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride?
The canonical SMILES for N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.c1ccc2c(CNCCN(CCNCc3ccnc4ccccc34)CCNCc3ccnc4ccccc34)ccnc2c1.
What is the InChIKey of N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride?
The InChIKey is QGYJVHKRKCNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7.6ClH/c1-4-10-34-31(7-1)28(13-16-40-34)25-37-19-22-43(23-20-38-26-29-14-17-41-35-11-5-2-8-32(29)35)24-21-39-27-30-15-18-42-36-12-6-3-9-33(30)36;;;;;;/h1-18,37-39H,19-27H2;6*1H.
What are the key properties of N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride?
N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride has a molecular weight of 788.52 g/mol, XLogP of 7.83, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(quinolin-4-ylmethyl)-N',N'-bis[2-(quinolin-4-ylmethylamino)ethyl]ethane-1,2-diamine;hexahydrochloride is sourced from PubChem (CID 155524139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).