N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine

C23H22Cl2N4 — CID 10093891

IUPACN,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine
SMILESClc1ccc2c(NCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIInChI=1S/C23H22Cl2N4/c24-16-4-6-18-20(8-12-28-22(18)14-16)26-10-2-1-3-11-27-21-9-13-29-23-15-17(25)5-7-19(21)23/h4-9,12-15H,1-3,10-11H2,(H,26,28)(H,27,29)
InChIKeyJBTFFRGMIAACAO-UHFFFAOYSA-N
MW425.36 g/mol
LogP6.78
Rot. Bonds8

About N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine

N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine (PubChem CID 10093891) has the molecular formula C23H22Cl2N4 and a molecular weight of 425.36 g/mol. Its IUPAC name is N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine
PubChem CID10093891
Molecular FormulaC23H22Cl2N4
Molecular Weight425.36 g/mol
Exact Mass424.12
IUPAC NameN,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine
SMILESClc1ccc2c(NCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIInChI=1S/C23H22Cl2N4/c24-16-4-6-18-20(8-12-28-22(18)14-16)26-10-2-1-3-11-27-21-9-13-29-23-15-17(25)5-7-19(21)23/h4-9,12-15H,1-3,10-11H2,(H,26,28)(H,27,29)
InChIKeyJBTFFRGMIAACAO-UHFFFAOYSA-N
XLogP6.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine?
The IUPAC name of N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine (CID 10093891) is N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine?
The canonical SMILES for N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine is Clc1ccc2c(NCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1.
What is the InChIKey of N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine?
The InChIKey is JBTFFRGMIAACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4/c24-16-4-6-18-20(8-12-28-22(18)14-16)26-10-2-1-3-11-27-21-9-13-29-23-15-17(25)5-7-19(21)23/h4-9,12-15H,1-3,10-11H2,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine?
N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine has a molecular weight of 425.36 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(7-chloroquinolin-4-yl)pentane-1,5-diamine is sourced from PubChem (CID 10093891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).