benzyl-dodecyl-dimethylazanium;ethanol;chloride

C23H44ClNO — CID 87709845

IUPACbenzyl-dodecyl-dimethylazanium;ethanol;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCO.[Cl-]
InChIInChI=1S/C21H38N.C2H6O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-2-3;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;3H,2H2,1H3;1H/q+1;;/p-1
InChIKeyMSJQPJBVZXNBRW-UHFFFAOYSA-M
MW386.06 g/mol
LogP3.19
Rot. Bonds13

About benzyl-dodecyl-dimethylazanium;ethanol;chloride

benzyl-dodecyl-dimethylazanium;ethanol;chloride (PubChem CID 87709845) has the molecular formula C23H44ClNO and a molecular weight of 386.06 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium;ethanol;chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium;ethanol;chloride
PubChem CID87709845
Molecular FormulaC23H44ClNO
Molecular Weight386.06 g/mol
Exact Mass385.31
IUPAC Namebenzyl-dodecyl-dimethylazanium;ethanol;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCO.[Cl-]
InChIInChI=1S/C21H38N.C2H6O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-2-3;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;3H,2H2,1H3;1H/q+1;;/p-1
InChIKeyMSJQPJBVZXNBRW-UHFFFAOYSA-M
XLogP3.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.06
LogP ≤ 53.19
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
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-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
CID 176814227
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium;ethanol;chloride?
The IUPAC name of benzyl-dodecyl-dimethylazanium;ethanol;chloride (CID 87709845) is benzyl-dodecyl-dimethylazanium;ethanol;chloride.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium;ethanol;chloride?
The canonical SMILES for benzyl-dodecyl-dimethylazanium;ethanol;chloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCO.[Cl-].
What is the InChIKey of benzyl-dodecyl-dimethylazanium;ethanol;chloride?
The InChIKey is MSJQPJBVZXNBRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C2H6O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-2-3;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;3H,2H2,1H3;1H/q+1;;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium;ethanol;chloride?
benzyl-dodecyl-dimethylazanium;ethanol;chloride has a molecular weight of 386.06 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium;ethanol;chloride is sourced from PubChem (CID 87709845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).