N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride

C23H24Cl2N4S — CID 118728621

IUPACN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C23H23ClN4S.ClH/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16;/h2-10,13-14,26H,1,11-12,15,25H2,(H,27,28);1H
InChIKeyFCSSOUKIKXONAA-UHFFFAOYSA-N
MW459.45 g/mol
LogP6.21
Rot. Bonds8

About N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride

N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride (PubChem CID 118728621) has the molecular formula C23H24Cl2N4S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride
PubChem CID118728621
Molecular FormulaC23H24Cl2N4S
Molecular Weight459.45 g/mol
Exact Mass458.11
IUPAC NameN-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1
InChIInChI=1S/C23H23ClN4S.ClH/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16;/h2-10,13-14,26H,1,11-12,15,25H2,(H,27,28);1H
InChIKeyFCSSOUKIKXONAA-UHFFFAOYSA-N
XLogP6.21
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 56.21
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)propane-1,3-diamine;hydrochloride?
The IUPAC name of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride (CID 118728621) is N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride is Cl.Nc1ccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)s2)cc1.
What is the InChIKey of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is FCSSOUKIKXONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4S.ClH/c24-17-4-8-20-21(10-13-28-22(20)14-17)27-12-1-11-26-15-19-7-9-23(29-19)16-2-5-18(25)6-3-16;/h2-10,13-14,26H,1,11-12,15,25H2,(H,27,28);1H.
What are the key properties of N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride?
N-[[5-(4-aminophenyl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 459.45 g/mol, XLogP of 6.21, 8 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)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 118728621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).