benzyl-(7-hydroxydodecyl)-dimethylazanium chloride

C21H38ClNO — CID 171616615

IUPACbenzyl-(7-hydroxydodecyl)-dimethylazanium chloride
SMILESCCCCCC(O)CCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38NO.ClH/c1-4-5-9-16-21(23)17-12-6-7-13-18-22(2,3)19-20-14-10-8-11-15-20;/h8,10-11,14-15,21,23H,4-7,9,12-13,16-19H2,1-3H3;1H/q+1;/p-1
InChIKeyDEXAPPFVMRXAHY-UHFFFAOYSA-M
MW355.99 g/mol
LogP2.16
Rot. Bonds13

About benzyl-(7-hydroxydodecyl)-dimethylazanium chloride

benzyl-(7-hydroxydodecyl)-dimethylazanium chloride (PubChem CID 171616615) has the molecular formula C21H38ClNO and a molecular weight of 355.99 g/mol. Its IUPAC name is benzyl-(7-hydroxydodecyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(7-hydroxydodecyl)-dimethylazanium chloride
PubChem CID171616615
Molecular FormulaC21H38ClNO
Molecular Weight355.99 g/mol
Exact Mass355.26
IUPAC Namebenzyl-(7-hydroxydodecyl)-dimethylazanium chloride
SMILESCCCCCC(O)CCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38NO.ClH/c1-4-5-9-16-21(23)17-12-6-7-13-18-22(2,3)19-20-14-10-8-11-15-20;/h8,10-11,14-15,21,23H,4-7,9,12-13,16-19H2,1-3H3;1H/q+1;/p-1
InChIKeyDEXAPPFVMRXAHY-UHFFFAOYSA-M
XLogP2.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.99
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742
benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
CID 176814227

Frequently Asked Questions

What is the IUPAC name of benzyl-(7-hydroxydodecyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(7-hydroxydodecyl)-dimethylazanium chloride (CID 171616615) is benzyl-(7-hydroxydodecyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(7-hydroxydodecyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(7-hydroxydodecyl)-dimethylazanium chloride is CCCCCC(O)CCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(7-hydroxydodecyl)-dimethylazanium chloride?
The InChIKey is DEXAPPFVMRXAHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO.ClH/c1-4-5-9-16-21(23)17-12-6-7-13-18-22(2,3)19-20-14-10-8-11-15-20;/h8,10-11,14-15,21,23H,4-7,9,12-13,16-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(7-hydroxydodecyl)-dimethylazanium chloride?
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride has a molecular weight of 355.99 g/mol, XLogP of 2.16, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(7-hydroxydodecyl)-dimethylazanium chloride is sourced from PubChem (CID 171616615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).