ethyl-dimethyl-(1-phenylundecyl)azanium chloride

C21H38ClN — CID 140807120

IUPACethyl-dimethyl-(1-phenylundecyl)azanium chloride
SMILESCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-5-7-8-9-10-11-12-16-19-21(22(3,4)6-2)20-17-14-13-15-18-20;/h13-15,17-18,21H,5-12,16,19H2,1-4H3;1H/q+1;/p-1
InChIKeyNBNWSVMBHQZDSN-UHFFFAOYSA-M
MW340.00 g/mol
LogP3.36
Rot. Bonds12

About ethyl-dimethyl-(1-phenylundecyl)azanium chloride

ethyl-dimethyl-(1-phenylundecyl)azanium chloride (PubChem CID 140807120) has the molecular formula C21H38ClN and a molecular weight of 340.00 g/mol. Its IUPAC name is ethyl-dimethyl-(1-phenylundecyl)azanium chloride.

Molecular Properties

Compound Nameethyl-dimethyl-(1-phenylundecyl)azanium chloride
PubChem CID140807120
Molecular FormulaC21H38ClN
Molecular Weight340.00 g/mol
Exact Mass339.27
IUPAC Nameethyl-dimethyl-(1-phenylundecyl)azanium chloride
SMILESCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-5-7-8-9-10-11-12-16-19-21(22(3,4)6-2)20-17-14-13-15-18-20;/h13-15,17-18,21H,5-12,16,19H2,1-4H3;1H/q+1;/p-1
InChIKeyNBNWSVMBHQZDSN-UHFFFAOYSA-M
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 53.36
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'}

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Related Compounds

ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
1,2-diphenylethyl-ethyl-dimethylazanium chloride
CID 175355972

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(1-phenylundecyl)azanium chloride?
The IUPAC name of ethyl-dimethyl-(1-phenylundecyl)azanium chloride (CID 140807120) is ethyl-dimethyl-(1-phenylundecyl)azanium chloride.
What is the SMILES notation for ethyl-dimethyl-(1-phenylundecyl)azanium chloride?
The canonical SMILES for ethyl-dimethyl-(1-phenylundecyl)azanium chloride is CCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-(1-phenylundecyl)azanium chloride?
The InChIKey is NBNWSVMBHQZDSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.ClH/c1-5-7-8-9-10-11-12-16-19-21(22(3,4)6-2)20-17-14-13-15-18-20;/h13-15,17-18,21H,5-12,16,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(1-phenylundecyl)azanium chloride?
ethyl-dimethyl-(1-phenylundecyl)azanium chloride has a molecular weight of 340.00 g/mol, XLogP of 3.36, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(1-phenylundecyl)azanium chloride is sourced from PubChem (CID 140807120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).