azane;benzyl-dimethyl-octadecylazanium;hydrochloride

C27H54ClN2+ — CID 174832079

IUPACazane;benzyl-dimethyl-octadecylazanium;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.N
InChIInChI=1S/C27H50N.ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H;1H3/q+1;;
InChIKeyJMGSGPYQZBBCHG-UHFFFAOYSA-N
MW442.20 g/mol
LogP9.11
Rot. Bonds19

About azane;benzyl-dimethyl-octadecylazanium;hydrochloride

azane;benzyl-dimethyl-octadecylazanium;hydrochloride (PubChem CID 174832079) has the molecular formula C27H54ClN2+ and a molecular weight of 442.20 g/mol. Its IUPAC name is azane;benzyl-dimethyl-octadecylazanium;hydrochloride.

Molecular Properties

Compound Nameazane;benzyl-dimethyl-octadecylazanium;hydrochloride
PubChem CID174832079
Molecular FormulaC27H54ClN2+
Molecular Weight442.20 g/mol
Exact Mass441.40
IUPAC Nameazane;benzyl-dimethyl-octadecylazanium;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.N
InChIInChI=1S/C27H50N.ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H;1H3/q+1;;
InChIKeyJMGSGPYQZBBCHG-UHFFFAOYSA-N
XLogP9.11
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.20
LogP ≤ 59.11
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-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
CID 175396527
CID 175396527
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of azane;benzyl-dimethyl-octadecylazanium;hydrochloride?
The IUPAC name of azane;benzyl-dimethyl-octadecylazanium;hydrochloride (CID 174832079) is azane;benzyl-dimethyl-octadecylazanium;hydrochloride.
What is the SMILES notation for azane;benzyl-dimethyl-octadecylazanium;hydrochloride?
The canonical SMILES for azane;benzyl-dimethyl-octadecylazanium;hydrochloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.Cl.N.
What is the InChIKey of azane;benzyl-dimethyl-octadecylazanium;hydrochloride?
The InChIKey is JMGSGPYQZBBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H;1H3/q+1;;.
What are the key properties of azane;benzyl-dimethyl-octadecylazanium;hydrochloride?
azane;benzyl-dimethyl-octadecylazanium;hydrochloride has a molecular weight of 442.20 g/mol, XLogP of 9.11, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl-dimethyl-octadecylazanium;hydrochloride is sourced from PubChem (CID 174832079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).