benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride

C31H56Cl4N4O3 — CID 21097406

IUPACbenzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
SMILESC[N+](C)(Cc1ccccc1)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C31H56N4O3.4ClH/c1-32(2,19-27-15-11-9-12-16-27)21-29(36)23-34(5,6)25-31(38)26-35(7,8)24-30(37)22-33(3,4)20-28-17-13-10-14-18-28;;;;/h9-18,29-31,36-38H,19-26H2,1-8H3;4*1H/q+4;;;;/p-4
InChIKeyKGROITQANSLDAH-UHFFFAOYSA-J
MW674.63 g/mol
LogP-10.21
Rot. Bonds16

About benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride

benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride (PubChem CID 21097406) has the molecular formula C31H56Cl4N4O3 and a molecular weight of 674.63 g/mol. Its IUPAC name is benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride.

Molecular Properties

Compound Namebenzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
PubChem CID21097406
Molecular FormulaC31H56Cl4N4O3
Molecular Weight674.63 g/mol
Exact Mass672.31
IUPAC Namebenzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
SMILESC[N+](C)(Cc1ccccc1)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C31H56N4O3.4ClH/c1-32(2,19-27-15-11-9-12-16-27)21-29(36)23-34(5,6)25-31(38)26-35(7,8)24-30(37)22-33(3,4)20-28-17-13-10-14-18-28;;;;/h9-18,29-31,36-38H,19-26H2,1-8H3;4*1H/q+4;;;;/p-4
InChIKeyKGROITQANSLDAH-UHFFFAOYSA-J
XLogP-10.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.63
LogP ≤ 5-10.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride 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-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
CID 87375820
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
CID 21146
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450
benzyl-(2,4-diethyloctyl)-dimethylazanium chloride
CID 139299496
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride?
The IUPAC name of benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride (CID 21097406) is benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride.
What is the SMILES notation for benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride?
The canonical SMILES for benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride is C[N+](C)(Cc1ccccc1)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)CC(O)C[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride?
The InChIKey is KGROITQANSLDAH-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H56N4O3.4ClH/c1-32(2,19-27-15-11-9-12-16-27)21-29(36)23-34(5,6)25-31(38)26-35(7,8)24-30(37)22-33(3,4)20-28-17-13-10-14-18-28;;;;/h9-18,29-31,36-38H,19-26H2,1-8H3;4*1H/q+4;;;;/p-4.
What are the key properties of benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride?
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride has a molecular weight of 674.63 g/mol, XLogP of -10.21, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride is sourced from PubChem (CID 21097406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).