N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride

C23H19ClF6N4 — CID 44531645

IUPACN,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(NCCCNc3ccnc4cc(C(F)(F)F)ccc34)ccnc2c1
InChIInChI=1S/C23H18F6N4.ClH/c24-22(25,26)14-2-4-16-18(6-10-32-20(16)12-14)30-8-1-9-31-19-7-11-33-21-13-15(23(27,28)29)3-5-17(19)21;/h2-7,10-13H,1,8-9H2,(H,30,32)(H,31,33);1H
InChIKeyFDVSKFYNQOKYQK-UHFFFAOYSA-N
MW500.87 g/mol
LogP7.16
Rot. Bonds6

About N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride

N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride (PubChem CID 44531645) has the molecular formula C23H19ClF6N4 and a molecular weight of 500.87 g/mol. Its IUPAC name is N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride
PubChem CID44531645
Molecular FormulaC23H19ClF6N4
Molecular Weight500.87 g/mol
Exact Mass500.12
IUPAC NameN,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(NCCCNc3ccnc4cc(C(F)(F)F)ccc34)ccnc2c1
InChIInChI=1S/C23H18F6N4.ClH/c24-22(25,26)14-2-4-16-18(6-10-32-20(16)12-14)30-8-1-9-31-19-7-11-33-21-13-15(23(27,28)29)3-5-17(19)21;/h2-7,10-13H,1,8-9H2,(H,30,32)(H,31,33);1H
InChIKeyFDVSKFYNQOKYQK-UHFFFAOYSA-N
XLogP7.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 57.16
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-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride (CID 44531645) is N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride is Cl.FC(F)(F)c1ccc2c(NCCCNc3ccnc4cc(C(F)(F)F)ccc34)ccnc2c1.
What is the InChIKey of N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride?
The InChIKey is FDVSKFYNQOKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4.ClH/c24-22(25,26)14-2-4-16-18(6-10-32-20(16)12-14)30-8-1-9-31-19-7-11-33-21-13-15(23(27,28)29)3-5-17(19)21;/h2-7,10-13H,1,8-9H2,(H,30,32)(H,31,33);1H.
What are the key properties of N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride?
N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride has a molecular weight of 500.87 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44531645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).