benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium

C52H96N2+2 — CID 159179523

IUPACbenzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50N.C25H46N/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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h19-21,23-24H,4-18,22,25-26H2,1-3H3;17-19,21-22H,4-16,20,23-24H2,1-3H3/q2*+1
InChIKeyKMSBDBYBSPBAGD-UHFFFAOYSA-N
MW749.35 g/mol
LogP16.27
Rot. Bonds36

About benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium

benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium (PubChem CID 159179523) has the molecular formula C52H96N2+2 and a molecular weight of 749.35 g/mol. Its IUPAC name is benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Namebenzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
PubChem CID159179523
Molecular FormulaC52H96N2+2
Molecular Weight749.35 g/mol
Exact Mass748.76
IUPAC Namebenzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50N.C25H46N/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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h19-21,23-24H,4-18,22,25-26H2,1-3H3;17-19,21-22H,4-16,20,23-24H2,1-3H3/q2*+1
InChIKeyKMSBDBYBSPBAGD-UHFFFAOYSA-N
XLogP16.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.35
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium 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-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
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 175396527
CID 175396527
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium?
The IUPAC name of benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium (CID 159179523) is benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium.
What is the SMILES notation for benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium?
The canonical SMILES for benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium?
The InChIKey is KMSBDBYBSPBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.C25H46N/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;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h19-21,23-24H,4-18,22,25-26H2,1-3H3;17-19,21-22H,4-16,20,23-24H2,1-3H3/q2*+1.
What are the key properties of benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium?
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium has a molecular weight of 749.35 g/mol, XLogP of 16.27, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 159179523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).