benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride

C30H42Cl2N2 — CID 21146

IUPACbenzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
SMILESCC(C[N+](C)(C)Cc1ccccc1)c1cccc(C(C)C[N+](C)(C)Cc2ccccc2)c1.[Cl-].[Cl-]
InChIInChI=1S/C30H42N2.2ClH/c1-25(21-31(3,4)23-27-14-9-7-10-15-27)29-18-13-19-30(20-29)26(2)22-32(5,6)24-28-16-11-8-12-17-28;;/h7-20,25-26H,21-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZFMLJYPZGZCZAJ-UHFFFAOYSA-L
MW501.59 g/mol
LogP0.45
Rot. Bonds10

About benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride

benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride (PubChem CID 21146) has the molecular formula C30H42Cl2N2 and a molecular weight of 501.59 g/mol. Its IUPAC name is benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride.

Molecular Properties

Compound Namebenzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
PubChem CID21146
Molecular FormulaC30H42Cl2N2
Molecular Weight501.59 g/mol
Exact Mass500.27
IUPAC Namebenzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
SMILESCC(C[N+](C)(C)Cc1ccccc1)c1cccc(C(C)C[N+](C)(C)Cc2ccccc2)c1.[Cl-].[Cl-]
InChIInChI=1S/C30H42N2.2ClH/c1-25(21-31(3,4)23-27-14-9-7-10-15-27)29-18-13-19-30(20-29)26(2)22-32(5,6)24-28-16-11-8-12-17-28;;/h7-20,25-26H,21-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZFMLJYPZGZCZAJ-UHFFFAOYSA-L
XLogP0.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide
CID 21144
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
CID 58225776
trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
CID 87375820
benzyl-ethyl-dimethylazanium;methane
CID 169432077

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride?
The IUPAC name of benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride (CID 21146) is benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride.
What is the SMILES notation for benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride?
The canonical SMILES for benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride is CC(C[N+](C)(C)Cc1ccccc1)c1cccc(C(C)C[N+](C)(C)Cc2ccccc2)c1.[Cl-].[Cl-].
What is the InChIKey of benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride?
The InChIKey is ZFMLJYPZGZCZAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N2.2ClH/c1-25(21-31(3,4)23-27-14-9-7-10-15-27)29-18-13-19-30(20-29)26(2)22-32(5,6)24-28-16-11-8-12-17-28;;/h7-20,25-26H,21-24H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride?
benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride has a molecular weight of 501.59 g/mol, XLogP of 0.45, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride is sourced from PubChem (CID 21146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).