benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride

C22H30ClN — CID 141163578

IUPACbenzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride
SMILESCC[N+](CC)(CCCC=Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30N.ClH/c1-3-23(4-2,20-22-17-10-6-11-18-22)19-13-7-12-16-21-14-8-5-9-15-21;/h5-6,8-12,14-18H,3-4,7,13,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyDUTGGRHJLGJBNW-UHFFFAOYSA-M
MW343.94 g/mol
LogP2.54
Rot. Bonds9

About benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride

benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride (PubChem CID 141163578) has the molecular formula C22H30ClN and a molecular weight of 343.94 g/mol. Its IUPAC name is benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride
PubChem CID141163578
Molecular FormulaC22H30ClN
Molecular Weight343.94 g/mol
Exact Mass343.21
IUPAC Namebenzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride
SMILESCC[N+](CC)(CCCC=Cc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30N.ClH/c1-3-23(4-2,20-22-17-10-6-11-18-22)19-13-7-12-16-21-14-8-5-9-15-21;/h5-6,8-12,14-18H,3-4,7,13,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyDUTGGRHJLGJBNW-UHFFFAOYSA-M
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.94
LogP ≤ 52.54
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

benzyl-diethyl-octylazanium bromide
CID 71430300
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
[(E)-octadec-1-enyl]benzene
CID 22722345
dibenzyl-ethyl-propylazanium
CID 130331727
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
[(E)-1-deuterio-4-phenylbut-3-enyl]benzene
CID 10375808
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
hex-1-enylbenzene;prop-1-ene
CID 157442084
5-ethoxypent-1-enylbenzene
CID 54285670
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride?
The IUPAC name of benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride (CID 141163578) is benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride.
What is the SMILES notation for benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride?
The canonical SMILES for benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride is CC[N+](CC)(CCCC=Cc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride?
The InChIKey is DUTGGRHJLGJBNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N.ClH/c1-3-23(4-2,20-22-17-10-6-11-18-22)19-13-7-12-16-21-14-8-5-9-15-21;/h5-6,8-12,14-18H,3-4,7,13,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride?
benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride has a molecular weight of 343.94 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-(5-phenylpent-4-enyl)azanium chloride is sourced from PubChem (CID 141163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).