N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine

C22H23N3S2 — CID 10385916

IUPACN-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESc1ccc2nc(NCCCN(Cc3ccsc3)Cc3ccsc3)ccc2c1
InChIInChI=1S/C22H23N3S2/c1-2-5-21-20(4-1)6-7-22(24-21)23-10-3-11-25(14-18-8-12-26-16-18)15-19-9-13-27-17-19/h1-2,4-9,12-13,16-17H,3,10-11,14-15H2,(H,23,24)
InChIKeyVAPIFFAODBGNPW-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.86
Rot. Bonds9

About N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine

N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine (PubChem CID 10385916) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine
PubChem CID10385916
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC NameN-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine
SMILESc1ccc2nc(NCCCN(Cc3ccsc3)Cc3ccsc3)ccc2c1
InChIInChI=1S/C22H23N3S2/c1-2-5-21-20(4-1)6-7-22(24-21)23-10-3-11-25(14-18-8-12-26-16-18)15-19-9-13-27-17-19/h1-2,4-9,12-13,16-17H,3,10-11,14-15H2,(H,23,24)
InChIKeyVAPIFFAODBGNPW-UHFFFAOYSA-N
XLogP5.86
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine (CID 10385916) is N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine is c1ccc2nc(NCCCN(Cc3ccsc3)Cc3ccsc3)ccc2c1.
What is the InChIKey of N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine?
The InChIKey is VAPIFFAODBGNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-2-5-21-20(4-1)6-7-22(24-21)23-10-3-11-25(14-18-8-12-26-16-18)15-19-9-13-27-17-19/h1-2,4-9,12-13,16-17H,3,10-11,14-15H2,(H,23,24).
What are the key properties of N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine?
N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine has a molecular weight of 393.58 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-2-yl-N',N'-bis(thiophen-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 10385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).