1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine

C46H70BrN — CID 153349721

About 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 153349721) has the molecular formula C46H70BrN and a molecular weight of 716.98 g/mol. Its IUPAC name is 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
• PubChem CID: 153349721
• Molecular Formula: C46H70BrN
• Molecular Weight: 716.98 g/mol
• Exact Mass: 715.47
• IUPAC Name: 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
• SMILES: Cc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)C(c2ccc(CBr)cc2)C(C)C(C)CC(c2ccc(CN(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H70BrN/c1-32-16-22-38(23-17-32)41(29-43(4,5)6)45(10,11)46(12,13)42(39-26-18-35(30-47)19-27-39)34(3)33(2)28-40(44(7,8)9)37-24-20-36(21-25-37)31-48(14)15/h16-27,33-34,40-42H,28-31H2,1-15H3
• InChIKey: LJLXILKCOSDKEZ-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.98
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine (CID 153349721) is 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine is Cc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)C(c2ccc(CBr)cc2)C(C)C(C)CC(c2ccc(CN(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine?

The InChIKey is LJLXILKCOSDKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70BrN/c1-32-16-22-38(23-17-32)41(29-43(4,5)6)45(10,11)46(12,13)42(39-26-18-35(30-47)19-27-39)34(3)33(2)28-40(44(7,8)9)37-24-20-36(21-25-37)31-48(14)15/h16-27,33-34,40-42H,28-31H2,1-15H3.

What are the key properties of 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine?

1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 716.98 g/mol, XLogP of 13.80, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 153349721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).