4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

C37H43Cl2N2O+ — CID 59780965

About 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (PubChem CID 59780965) has the molecular formula C37H43Cl2N2O+ and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

Molecular Properties

• Compound Name: 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
• PubChem CID: 59780965
• Molecular Formula: C37H43Cl2N2O+
• Molecular Weight: 602.67 g/mol
• Exact Mass: 601.27
• IUPAC Name: 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
• SMILES: CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)/C=C/c1cc(Cl)ccc1Cl)Cc1cc(C)cc(C)c1
• InChI: InChI=1S/C37H43Cl2N2O/c1-5-41(6-2,27-31-22-28(3)21-29(4)23-31)20-10-9-19-40(26-30-13-14-32-11-7-8-12-33(32)24-30)37(42)18-15-34-25-35(38)16-17-36(34)39/h7-8,11-18,21-25H,5-6,9-10,19-20,26-27H2,1-4H3/q+1/b18-15+
• InChIKey: HEBXDACGUGQBAW-OBGWFSINSA-N
• XLogP: 9.64
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The IUPAC name of 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (CID 59780965) is 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

What is the SMILES notation for 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The canonical SMILES for 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)/C=C/c1cc(Cl)ccc1Cl)Cc1cc(C)cc(C)c1.

What is the InChIKey of 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

The InChIKey is HEBXDACGUGQBAW-OBGWFSINSA-N. The full InChI is InChI=1S/C37H43Cl2N2O/c1-5-41(6-2,27-31-22-28(3)21-29(4)23-31)20-10-9-19-40(26-30-13-14-32-11-7-8-12-33(32)24-30)37(42)18-15-34-25-35(38)16-17-36(34)39/h7-8,11-18,21-25H,5-6,9-10,19-20,26-27H2,1-4H3/q+1/b18-15+.

What are the key properties of 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?

4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium has a molecular weight of 602.67 g/mol, XLogP of 9.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is sourced from PubChem (CID 59780965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).