benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium

C28H38N2+2 — CID 89119591

IUPACbenzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
SMILESCC(c1ccc(C(C)[N+](C)(C)Cc2ccccc2)cc1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C28H38N2/c1-23(29(3,4)21-25-13-9-7-10-14-25)27-17-19-28(20-18-27)24(2)30(5,6)22-26-15-11-8-12-16-26/h7-20,23-24H,21-22H2,1-6H3/q+2
InChIKeyMKUUHXJMEGXKAH-UHFFFAOYSA-N
MW402.63 g/mol
LogP6.36
Rot. Bonds8

About benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium

benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium (PubChem CID 89119591) has the molecular formula C28H38N2+2 and a molecular weight of 402.63 g/mol. Its IUPAC name is benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
PubChem CID89119591
Molecular FormulaC28H38N2+2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Namebenzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
SMILESCC(c1ccc(C(C)[N+](C)(C)Cc2ccccc2)cc1)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C28H38N2/c1-23(29(3,4)21-25-13-9-7-10-14-25)27-17-19-28(20-18-27)24(2)30(5,6)22-26-15-11-8-12-16-26/h7-20,23-24H,21-22H2,1-6H3/q+2
InChIKeyMKUUHXJMEGXKAH-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498
benzyl-dimethyl-propan-2-ylazanium isocyanate
CID 23311583
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
CID 87531250
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
CID 87882196
CID 87882196
benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
CID 21146
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium?
The IUPAC name of benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium (CID 89119591) is benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium?
The canonical SMILES for benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium is CC(c1ccc(C(C)[N+](C)(C)Cc2ccccc2)cc1)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium?
The InChIKey is MKUUHXJMEGXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2/c1-23(29(3,4)21-25-13-9-7-10-14-25)27-17-19-28(20-18-27)24(2)30(5,6)22-26-15-11-8-12-16-26/h7-20,23-24H,21-22H2,1-6H3/q+2.
What are the key properties of benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium?
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium has a molecular weight of 402.63 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 89119591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).