N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride

C22H22Cl2N4S — CID 118728619

IUPACN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C22H21ClN4S.ClH/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15;/h1-10,13,25H,11-12,14,24H2,(H,26,27);1H
InChIKeyLFEZSFGOQQSKDD-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.82
Rot. Bonds7

About N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride

N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 118728619) has the molecular formula C22H22Cl2N4S and a molecular weight of 445.42 g/mol. Its IUPAC name is N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride
PubChem CID118728619
Molecular FormulaC22H22Cl2N4S
Molecular Weight445.42 g/mol
Exact Mass444.09
IUPAC NameN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C22H21ClN4S.ClH/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15;/h1-10,13,25H,11-12,14,24H2,(H,26,27);1H
InChIKeyLFEZSFGOQQSKDD-UHFFFAOYSA-N
XLogP5.82
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride (CID 118728619) is N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride is Cl.Nc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is LFEZSFGOQQSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4S.ClH/c23-16-3-7-19-20(9-10-26-21(19)13-16)27-12-11-25-14-18-6-8-22(28-18)15-1-4-17(24)5-2-15;/h1-10,13,25H,11-12,14,24H2,(H,26,27);1H.
What are the key properties of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride?
N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 445.42 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 118728619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).