benzyl-dimethyl-[3-(octylamino)propyl]azanium

C20H37N2+ — CID 139808252

IUPACbenzyl-dimethyl-[3-(octylamino)propyl]azanium
SMILESCCCCCCCCNCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C20H37N2/c1-4-5-6-7-8-12-16-21-17-13-18-22(2,3)19-20-14-10-9-11-15-20/h9-11,14-15,21H,4-8,12-13,16-19H2,1-3H3/q+1
InChIKeyBLZZAJRKFSCSOJ-UHFFFAOYSA-N
MW305.53 g/mol
LogP4.60
Rot. Bonds13

About benzyl-dimethyl-[3-(octylamino)propyl]azanium

benzyl-dimethyl-[3-(octylamino)propyl]azanium (PubChem CID 139808252) has the molecular formula C20H37N2+ and a molecular weight of 305.53 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(octylamino)propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(octylamino)propyl]azanium
PubChem CID139808252
Molecular FormulaC20H37N2+
Molecular Weight305.53 g/mol
Exact Mass305.30
IUPAC Namebenzyl-dimethyl-[3-(octylamino)propyl]azanium
SMILESCCCCCCCCNCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C20H37N2/c1-4-5-6-7-8-12-16-21-17-13-18-22(2,3)19-20-14-10-9-11-15-20/h9-11,14-15,21H,4-8,12-13,16-19H2,1-3H3/q+1
InChIKeyBLZZAJRKFSCSOJ-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 54.60
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
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
CID 90351841
CID 90351841

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[3-(octylamino)propyl]azanium?
The IUPAC name of benzyl-dimethyl-[3-(octylamino)propyl]azanium (CID 139808252) is benzyl-dimethyl-[3-(octylamino)propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[3-(octylamino)propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[3-(octylamino)propyl]azanium is CCCCCCCCNCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[3-(octylamino)propyl]azanium?
The InChIKey is BLZZAJRKFSCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2/c1-4-5-6-7-8-12-16-21-17-13-18-22(2,3)19-20-14-10-9-11-15-20/h9-11,14-15,21H,4-8,12-13,16-19H2,1-3H3/q+1.
What are the key properties of benzyl-dimethyl-[3-(octylamino)propyl]azanium?
benzyl-dimethyl-[3-(octylamino)propyl]azanium has a molecular weight of 305.53 g/mol, XLogP of 4.60, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(octylamino)propyl]azanium is sourced from PubChem (CID 139808252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).