N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride

C36H44Cl4N2 — CID 132930640

About N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride

N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride (PubChem CID 132930640) has the molecular formula C36H44Cl4N2 and a molecular weight of 646.57 g/mol. Its IUPAC name is N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride
• PubChem CID: 132930640
• Molecular Formula: C36H44Cl4N2
• Molecular Weight: 646.57 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride
• SMILES: Cl.Cl.ClCCCCCN(CC#Cc1ccc(C#CCN(CCCCCCl)Cc2ccccc2)cc1)Cc1ccccc1
• InChI: InChI=1S/C36H42Cl2N2.2ClH/c37-25-9-3-11-27-39(31-35-15-5-1-6-16-35)29-13-19-33-21-23-34(24-22-33)20-14-30-40(28-12-4-10-26-38)32-36-17-7-2-8-18-36;;/h1-2,5-8,15-18,21-24H,3-4,9-12,25-32H2;2*1H
• InChIKey: GFWFEYUFYAHSBR-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride?

The IUPAC name of N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride (CID 132930640) is N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride.

What is the SMILES notation for N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride?

The canonical SMILES for N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride is Cl.Cl.ClCCCCCN(CC#Cc1ccc(C#CCN(CCCCCCl)Cc2ccccc2)cc1)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride?

The InChIKey is GFWFEYUFYAHSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N2.2ClH/c37-25-9-3-11-27-39(31-35-15-5-1-6-16-35)29-13-19-33-21-23-34(24-22-33)20-14-30-40(28-12-4-10-26-38)32-36-17-7-2-8-18-36;;/h1-2,5-8,15-18,21-24H,3-4,9-12,25-32H2;2*1H.

What are the key properties of N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride?

N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride has a molecular weight of 646.57 g/mol, XLogP of 9.06, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride is sourced from PubChem (CID 132930640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).