N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine

C37H38Cl3N7 — CID 130467293

About N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine (PubChem CID 130467293) has the molecular formula C37H38Cl3N7 and a molecular weight of 687.12 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
• PubChem CID: 130467293
• Molecular Formula: C37H38Cl3N7
• Molecular Weight: 687.12 g/mol
• Exact Mass: 685.23
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
• SMILES: Clc1ccc2c(NCCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
• InChI: InChI=1S/C37H38Cl3N7/c38-26-5-8-29-32(11-17-44-35(29)23-26)41-14-1-2-20-47(21-3-15-42-33-12-18-45-36-24-27(39)6-9-30(33)36)22-4-16-43-34-13-19-46-37-25-28(40)7-10-31(34)37/h5-13,17-19,23-25H,1-4,14-16,20-22H2,(H,41,44)(H,42,45)(H,43,46)
• InChIKey: SFLIRTJQEGWKRA-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.12
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine (CID 130467293) is N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine is Clc1ccc2c(NCCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine?

The InChIKey is SFLIRTJQEGWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl3N7/c38-26-5-8-29-32(11-17-44-35(29)23-26)41-14-1-2-20-47(21-3-15-42-33-12-18-45-36-24-27(39)6-9-30(33)36)22-4-16-43-34-13-19-46-37-25-28(40)7-10-31(34)37/h5-13,17-19,23-25H,1-4,14-16,20-22H2,(H,41,44)(H,42,45)(H,43,46).

What are the key properties of N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine?

N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine has a molecular weight of 687.12 g/mol, XLogP of 9.79, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 130467293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).