dimethyl-octadecyl-(1-phenylundecyl)azanium

C37H70N+ — CID 159563872

IUPACdimethyl-octadecyl-(1-phenylundecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCC)c1ccccc1
InChIInChI=1S/C37H70N/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-14-12-10-8-6-2/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3/q+1
InChIKeyMGYPWKHVSSKIOS-UHFFFAOYSA-N
MW528.97 g/mol
LogP12.60
Rot. Bonds28

About dimethyl-octadecyl-(1-phenylundecyl)azanium

dimethyl-octadecyl-(1-phenylundecyl)azanium (PubChem CID 159563872) has the molecular formula C37H70N+ and a molecular weight of 528.97 g/mol. Its IUPAC name is dimethyl-octadecyl-(1-phenylundecyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-(1-phenylundecyl)azanium
PubChem CID159563872
Molecular FormulaC37H70N+
Molecular Weight528.97 g/mol
Exact Mass528.55
IUPAC Namedimethyl-octadecyl-(1-phenylundecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCC)c1ccccc1
InChIInChI=1S/C37H70N/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-14-12-10-8-6-2/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3/q+1
InChIKeyMGYPWKHVSSKIOS-UHFFFAOYSA-N
XLogP12.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 512.60
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 dimethyl-octadecyl-(1-phenylundecyl)azanium 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

hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(1-phenylundecyl)azanium?
The IUPAC name of dimethyl-octadecyl-(1-phenylundecyl)azanium (CID 159563872) is dimethyl-octadecyl-(1-phenylundecyl)azanium.
What is the SMILES notation for dimethyl-octadecyl-(1-phenylundecyl)azanium?
The canonical SMILES for dimethyl-octadecyl-(1-phenylundecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCC)c1ccccc1.
What is the InChIKey of dimethyl-octadecyl-(1-phenylundecyl)azanium?
The InChIKey is MGYPWKHVSSKIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-14-12-10-8-6-2/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3/q+1.
What are the key properties of dimethyl-octadecyl-(1-phenylundecyl)azanium?
dimethyl-octadecyl-(1-phenylundecyl)azanium has a molecular weight of 528.97 g/mol, XLogP of 12.60, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(1-phenylundecyl)azanium is sourced from PubChem (CID 159563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).